3-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 484835
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C14H14N6O/c1-10-6-13(19-18-10)14(21)16-7-11-2-4-12(5-3-11)20-9-15-8-17-20/h2-6,8-9H,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: GMNCTNBYMOKGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.872084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5266039
• LogD (pH = 7.4): 0.5254598
• Log P: 0.52688944
• 摩尔折射率: 80.3379 cm^3
• 极化性: 29.37335 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.64
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4