N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 315793
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1(ncc(c1)CN(C(=O)c1ncc[nH]1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ncc[nH]1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O/c1-19(15(21)14-16-7-8-17-14)10-12-9-18-20(11-12)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,16,17)
• InChIKey: RQDHARUYWDZOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.823212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3382715
• LogD (pH = 7.4): 1.3390006
• Log P: 1.3406048
• 摩尔折射率: 80.3361 cm^3
• 极化性: 30.33541 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.11
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4