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

• ChemBase编号: 680904
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2CCC2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)11-23-16(10-20-17(24)15-4-3-5-15)21-22-18(23)25-12-14-6-8-19-9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,20,24)
• InChIKey: YCPIVCOTFJUFER-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1428385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2080314
• LogD (pH = 7.4): 2.3182795
• Log P: 2.3199396
• 摩尔折射率: 101.8514 cm^3
• 极化性: 38.687668 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: 0.56
• LOG S: -4.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7