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

• ChemBase编号: 599785
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c(scc1C(C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N5OS/c1-11(2)13-8-23-16(20-13)15(22)18-7-12-5-3-4-6-14(12)21-10-17-9-19-21/h3-6,8-11H,7H2,1-2H3,(H,18,22)
• InChIKey: BYFCYHDWYWIXEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5824666
• LogD (pH = 7.4): 2.5825582
• Log P: 2.582564
• 摩尔折射率: 90.66 cm^3
• 极化性: 34.037045 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5