N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 856939
• 分子式: C29H31ClFN5O2
• 平均质量: 536.0401432
• 单一同位素质量: 535.21503116
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCC(CC1)O)CCc1ccc(F)cc1
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cc(nn1C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H31ClFN5O2/c1-19-15-27(34(2)33-19)29(38)36(12-9-20-3-7-24(31)8-4-20)18-22-16-21-5-6-23(30)17-26(21)32-28(22)35-13-10-25(37)11-14-35/h3-8,15-17,25,37H,9-14,18H2,1-2H3
• InChIKey: OUKAKZASWQQYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3600626
• LogD (pH = 7.4): 4.412329
• Log P: 4.413039
• 摩尔折射率: 159.6913 cm^3
• 极化性: 56.578552 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.28
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7