2-propyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 844107
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C15H16N6OS/c1-2-4-13-20-12(8-23-13)15(22)18-7-11-5-3-6-17-14(11)21-10-16-9-19-21/h3,5-6,8-10H,2,4,7H2,1H3,(H,18,22)
• InChIKey: IWVKKVJIWLFZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 极化性: 32.517994 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.502365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8608404
• LogD (pH = 7.4): 1.8609304
• Log P: 1.8609316
• 摩尔折射率: 88.8431 cm^3

Provided by Chembridge

• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.31