5-chloro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 773231
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C14H17ClN4O2/c1-9(2)19(8-12-16-4-5-18(12)3)14(21)11-6-10(15)7-17-13(11)20/h4-7,9H,8H2,1-3H3,(H,17,20)
• InChIKey: WYCLDHUDBIRXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1191703
• LogD (pH = 7.4): 0.4061348
• Log P: 0.42933953
• 摩尔折射率: 81.4099 cm^3
• 极化性: 30.422642 Å^3
• 极化表面积: 67.23 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: -0.81
• LOG S: -2.07
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4