{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase编号: 642819
• 分子式: C20H24ClN5S
• 平均质量: 401.95606
• 单一同位素质量: 401.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC(C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C)C
• InChI: InChI=1S/C20H24ClN5S/c1-15(2)12-25(3)13-19-23-24-20(27-14-16-7-9-22-10-8-16)26(19)18-6-4-5-17(21)11-18/h4-11,15H,12-14H2,1-3H3
• InChIKey: DLDPJJRLOFDYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)isobutyl(methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2570748
• LogD (pH = 7.4): 4.002118
• Log P: 4.3543596
• 摩尔折射率: 125.3784 cm^3
• 极化性: 44.580086 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.84
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7