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

• ChemBase编号: 752782
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C17H20N6O/c1-3-8-22-10-16(13(2)21-22)17(24)19-9-14-4-6-15(7-5-14)23-12-18-11-20-23/h4-7,10-12H,3,8-9H2,1-2H3,(H,19,24)
• InChIKey: RJKMMWFSEZRAEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6096613
• LogD (pH = 7.4): 1.6098915
• Log P: 1.6098948
• 摩尔折射率: 104.949 cm^3
• 极化性: 34.807545 Å^3
• 极化表面积: 77.63 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: 1.95
• LOG S: -3.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6