5-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 571214
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(c(=O)[nH]c1)Cl)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-10(22-16(24)12-7-14(18)17(25)20-8-12)13-9-21-23(11(13)2)15-5-3-4-6-19-15/h3-10H,1-2H3,(H,20,25)(H,22,24)
• InChIKey: KGXBYCVLKZVBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3324512
• LogD (pH = 7.4): 1.3271728
• Log P: 1.3326479
• 摩尔折射率: 96.2541 cm^3
• 极化性: 35.431656 Å^3
• 极化表面积: 88.91 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: 0.55
• LOG S: -2.28
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4