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

• ChemBase编号: 622440
• 分子式: C23H24ClN5OS
• 平均质量: 453.98756
• 单一同位素质量: 453.13900909
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c2c(ncc1)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C23H24ClN5OS/c1-28(15-17-10-11-25-21-9-3-2-8-20(17)21)16-22-26-27-23(31-13-5-12-30)29(22)19-7-4-6-18(24)14-19/h2-4,6-11,14,30H,5,12-13,15-16H2,1H3
• InChIKey: TWWVPBGCSPWQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl(quinolin-4-ylmethyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[methyl(quinolin-4-ylmethyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[methyl(4-quinolinylmethyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5870023
• LogD (pH = 7.4): 3.768385
• Log P: 3.8552413
• 摩尔折射率: 138.8701 cm^3
• 极化性: 50.87929 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.26
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 9