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

• ChemBase编号: 606291
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n(ncc1)C1CCN(c2c(C#N)cccn2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C20H19N7O/c21-13-15-3-2-9-23-19(15)26-11-6-17(7-12-26)27-18(5-10-24-27)25-20(28)16-4-1-8-22-14-16/h1-5,8-10,14,17H,6-7,11-12H2,(H,25,28)
• InChIKey: PRRSDIQKTISVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(3-cyanopyridin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.510541
• LogD (pH = 7.4): 1.5153542
• Log P: 1.5154169
• 摩尔折射率: 117.4191 cm^3
• 极化性: 38.93213 Å^3
• 极化表面积: 99.73 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: 1.45
• LOG S: -3.43
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4