1-(4-chlorophenyl)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropane-1-carboxamide

• ChemBase编号: 672517
• 分子式: C21H22ClN5OS
• 平均质量: 427.95028
• 单一同位素质量: 427.12335903
• SMILES: n1(c(nnc1CCNC(=O)C1(CC1)c1ccc(cc1)Cl)SCc1ncccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C21H22ClN5OS/c1-27-18(25-26-20(27)29-14-17-4-2-3-12-23-17)9-13-24-19(28)21(10-11-21)15-5-7-16(22)8-6-15/h2-8,12H,9-11,13-14H2,1H3,(H,24,28)
• InChIKey: ASZUHIXWYSUJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.350557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0120196
• LogD (pH = 7.4): 3.0355504
• Log P: 3.0358593
• 摩尔折射率: 117.1826 cm^3
• 极化性: 44.626915 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.85
• LOG S: -7.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8