1-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 495493
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(n(cnc1)C)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1cncn1C)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C15H15N5O/c1-20-10-16-9-13(20)15(21)17-7-12-8-18-19-14(12)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,17,21)(H,18,19)
• InChIKey: YZINSGCPWGQVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazole-4-carboxamide
• 别名: 1-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.071823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0204391
• LogD (pH = 7.4): 1.132677
• Log P: 1.1345022
• 摩尔折射率: 80.8263 cm^3
• 极化性: 30.928238 Å^3
• 极化表面积: 75.6 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: 1.66
• LOG S: -3.6
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4