N-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 831908
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: c1(n(ncc1)C1CCN(c2ncccc2Cl)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C19H19ClN6O/c20-16-4-2-9-22-18(16)25-11-6-15(7-12-25)26-17(5-10-23-26)24-19(27)14-3-1-8-21-13-14/h1-5,8-10,13,15H,6-7,11-12H2,(H,24,27)
• InChIKey: KZQLDHMQDZWNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-chloropyridin-2-yl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1941833
• LogD (pH = 7.4): 2.2624245
• Log P: 2.2633653
• 摩尔折射率: 116.5023 cm^3
• 极化性: 39.000328 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.67
• LOG S: -4.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4