3-{[4-(3-chlorophenyl)-5-{[methyl(2-phenylpropyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 432858
• 分子式: C22H27ClN4OS
• 平均质量: 430.99398
• 单一同位素质量: 430.15941018
• SMILES: n1(c(nnc1SCCCO)CN(CC(c1ccccc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(CC(c1ccccc1)C)C
• InChI: InChI=1S/C22H27ClN4OS/c1-17(18-8-4-3-5-9-18)15-26(2)16-21-24-25-22(29-13-7-12-28)27(21)20-11-6-10-19(23)14-20/h3-6,8-11,14,17,28H,7,12-13,15-16H2,1-2H3
• InChIKey: LNSLGMLKPKSAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl(2-phenylpropyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[methyl(2-phenylpropyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[methyl(2-phenylpropyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.946525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3079052
• LogD (pH = 7.4): 3.966148
• Log P: 4.3512206
• 摩尔折射率: 134.1754 cm^3
• 极化性: 47.864223 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10