1-[(2S,3S)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 168726
• 分子式: C30H35N5O3
• 平均质量: 513.6306
• 单一同位素质量: 513.27399001
• SMILES: c1c(ccc(c1)n1c(=O)n(nc1)[C@H]([C@@H](OCc1ccccc1)C)CC)N1CCN(CC1)c1ccc(cc1)O
• Canonical SMILES: CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O)[C@@H](OCc1ccccc1)C
• InChI: InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
• InChIKey: QLRPRKJUMRQTOV-IADCTJSHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,3S)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2S,3S)-2-(benzyloxy)pentan-3-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1,2,4-triazol-3-one
• 别名: [S-(R*,R*)]-2-[1-Ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one; 2-[(1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one; 1-((2S,3S)-2-(Benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

登记号

• CAS号: 184177-83-1
• MDL号: MFCD11977288
• PubChem SID: 162262858
• PubChem CID: 46223297

理论计算性质

• Acid pKa: 10.298353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.046765
• LogD (pH = 7.4): 6.0717382
• Log P: 6.072642
• 摩尔折射率: 150.2219 cm^3
• 极化性: 56.782444 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane,
• 外观: Grey Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - E925535

Intermediate in the preparation of Posaconazole.