N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 324431
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: C(=O)(c1ncc[nH]1)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1ncc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C17H15N5O2/c23-16(21-11-12-5-3-4-8-18-12)13-6-1-2-7-14(13)22-17(24)15-19-9-10-20-15/h1-10H,11H2,(H,19,20)(H,21,23)(H,22,24)
• InChIKey: IAEVCQIEMZLUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-imidazole-2-carboxamide
• 别名: N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.360521
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6174854
• LogD (pH = 7.4): 1.6319933
• Log P: 1.6367944
• 摩尔折射率: 89.9321 cm^3
• 极化性: 33.147434 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.19
• LOG S: -1.26
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5