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

• ChemBase编号: 335237
• 分子式: C22H27ClN4OS
• 平均质量: 430.99398
• 单一同位素质量: 430.15941018
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c(cc(cc1)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C22H27ClN4OS/c1-16-8-9-18(17(2)12-16)14-26(3)15-21-24-25-22(29-11-5-10-28)27(21)20-7-4-6-19(23)13-20/h4,6-9,12-13,28H,5,10-11,14-15H2,1-3H3
• InChIKey: MAXSEMBGKUIOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({[(2,4-dimethylphenyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-({[(2,4-dimethylphenyl)methyl](methyl)amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[(2,4-dimethylbenzyl)(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4910977
• LogD (pH = 7.4): 4.6438475
• Log P: 4.724429
• 摩尔折射率: 135.0312 cm^3
• 极化性: 47.78422 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.72
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9