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

• ChemBase编号: 860658
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2CCCCC2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C20H29N5OS/c1-15(2)13-25-18(12-22-19(26)17-6-4-3-5-7-17)23-24-20(25)27-14-16-8-10-21-11-9-16/h8-11,15,17H,3-7,12-14H2,1-2H3,(H,22,26)
• InChIKey: GWURHAAKDYXOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.251934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0971687
• LogD (pH = 7.4): 3.207417
• Log P: 3.209077
• 摩尔折射率: 111.0534 cm^3
• 极化性: 42.36699 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: 1.68
• LOG S: -5.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7