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

• ChemBase编号: 562393
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N5OS/c1-2-5-15-20-13(9-23-15)16(22)18-8-12-6-3-4-7-14(12)21-11-17-10-19-21/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,18,22)
• InChIKey: HLKCIOHRBIOZIS-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)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5548935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.484047
• LogD (pH = 7.4): 2.4841452
• Log P: 2.4841466
• 摩尔折射率: 90.6865 cm^3
• 极化性: 34.032215 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6