5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 775927
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17ClN4O2/c1-8-11(9(2)19-18-8)4-3-5-16-13(20)12-6-10(15)7-17-14(12)21/h6-7H,3-5H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: SYXFZPDWOGPFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.238246
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.618738
• LogD (pH = 7.4): 0.6166704
• Log P: 0.62225336
• 摩尔折射率: 82.9519 cm^3
• 极化性: 30.342524 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.82
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5