2-chloro-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 828681
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(ncc1)Cl)C
• Canonical SMILES: Clc1nccc(c1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C17H16ClN5O/c1-11(22-17(24)13-6-8-19-15(18)9-13)14-10-21-23(12(14)2)16-5-3-4-7-20-16/h3-11H,1-2H3,(H,22,24)
• InChIKey: HXPXLKHHFFNOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.795259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4571974
• LogD (pH = 7.4): 2.4573228
• Log P: 2.4573247
• 摩尔折射率: 94.4417 cm^3
• 极化性: 34.766273 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4