N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 322451
• 分子式: C26H32FN5O3
• 平均质量: 481.5623832
• 单一同位素质量: 481.24891813
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCC(CC1)O)CC1OCCC1
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cc(nn1C)C)CC1CCCO1
• InChI: InChI=1S/C26H32FN5O3/c1-17-12-24(30(2)29-17)26(34)32(16-22-4-3-11-35-22)15-19-13-18-5-6-20(27)14-23(18)28-25(19)31-9-7-21(33)8-10-31/h5-6,12-14,21-22,33H,3-4,7-11,15-16H2,1-2H3
• InChIKey: ZNKQBPOQTVDMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1095674
• LogD (pH = 7.4): 2.212953
• Log P: 2.2144494
• 摩尔折射率: 143.7736 cm^3
• 极化性: 50.62112 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.27
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6