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

• ChemBase编号: 459566
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C24H24N6O/c31-24(18-4-3-11-25-16-18)28-23-8-13-27-30(23)20-9-14-29(15-10-20)17-19-7-12-26-22-6-2-1-5-21(19)22/h1-8,11-13,16,20H,9-10,14-15,17H2,(H,28,31)
• InChIKey: MCUKKBNCGSXWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2735431
• 摩尔折射率: 131.5763 cm^3
• 极化性: 46.836468 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
• Acid pKa: 13.002369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8917159
• LogD (pH = 7.4): 0.7413437

Provided by Chembridge

• Log P: 1.89
• LOG S: -4.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1