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

• ChemBase编号: 376836
• 分子式: C22H27ClN4O3S
• 平均质量: 462.99278
• 单一同位素质量: 462.14923942
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cc(cc(c1)OC)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C22H27ClN4O3S/c1-26(14-16-10-19(29-2)13-20(11-16)30-3)15-21-24-25-22(31-9-5-8-28)27(21)18-7-4-6-17(23)12-18/h4,6-7,10-13,28H,5,8-9,14-15H2,1-3H3
• InChIKey: JKJXCNQWXJPXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({[(3,5-dimethoxyphenyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-({[(3,5-dimethoxyphenyl)methyl](methyl)amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[(3,5-dimethoxybenzyl)(methyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.683507
• LogD (pH = 7.4): 3.3608952
• Log P: 3.382244
• 摩尔折射率: 137.8752 cm^3
• 极化性: 49.294212 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.79
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9