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

• ChemBase编号: 630196
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(ncc1)C1CCN(C2CC(CCC2)(C)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C22H31N5O/c1-22(2)10-3-6-19(15-22)26-13-8-18(9-14-26)27-20(7-12-24-27)25-21(28)17-5-4-11-23-16-17/h4-5,7,11-12,16,18-19H,3,6,8-10,13-15H2,1-2H3,(H,25,28)
• InChIKey: VLUISJZHPNHDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.003182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70591855
• LogD (pH = 7.4): -0.02018931
• Log P: 2.7777522
• 摩尔折射率: 123.0803 cm^3
• 极化性: 42.778088 Å^3
• 极化表面积: 63.05 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: 3.19
• LOG S: -5.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4