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

• ChemBase编号: 858856
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1CNC(=O)C1CC1)SCc1ccncc1)C
• InChI: InChI=1S/C17H23N5OS/c1-12(2)10-22-15(9-19-16(23)14-3-4-14)20-21-17(22)24-11-13-5-7-18-8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,19,23)
• InChIKey: QLTPTKAHIBXTMT-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.081649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7634629
• LogD (pH = 7.4): 1.8737108
• Log P: 1.875371
• 摩尔折射率: 97.2504 cm^3
• 极化性: 36.84897 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: 0.0
• LOG S: -3.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7