N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide

• ChemBase编号: 698749
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccc(cc2)C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C26H32N4O2S/c1-19-8-10-21(11-9-19)25(31)27-17-16-24-28-29-26(33-18-20-6-4-3-5-7-20)30(24)22-12-14-23(32-2)15-13-22/h8-15,20H,3-7,16-18H2,1-2H3,(H,27,31)
• InChIKey: IXUGDOMAZHNLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.2379055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.563622
• LogD (pH = 7.4): 5.5636497
• Log P: 5.5636497
• 摩尔折射率: 146.3675 cm^3
• 极化性: 52.158195 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -8.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8