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

• ChemBase编号: 426338
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H24N6O/c31-24(19-5-3-12-25-16-19)28-23-9-13-26-30(23)21-10-14-29(15-11-21)17-20-8-7-18-4-1-2-6-22(18)27-20/h1-9,12-13,16,21H,10-11,14-15,17H2,(H,28,31)
• InChIKey: QZQRAIQQKJIJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19428602
• LogD (pH = 7.4): 1.8959974
• Log P: 2.355015
• 摩尔折射率: 131.0541 cm^3
• 极化性: 46.836872 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5