2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 697753
• 分子式: C19H25N5O2S2
• 平均质量: 419.5641
• 单一同位素质量: 419.14496707
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H25N5O2S2/c1-22-14-20-21-19(22)28-18-5-4-16(26-18)12-23-7-8-24(15(11-23)6-9-25)13-17-3-2-10-27-17/h2-5,10,14-15,25H,6-9,11-13H2,1H3
• InChIKey: DLTANKVOIZPZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32733047
• LogD (pH = 7.4): 1.4138427
• Log P: 1.996033
• 摩尔折射率: 114.8505 cm^3
• 极化性: 43.50185 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.7
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 8