N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-1,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 398049
• 分子式: C29H29ClFN5O2
• 平均质量: 534.0242632
• 单一同位素质量: 533.19938109
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1cc(Cl)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cc(nn1C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C29H29ClFN5O2/c1-19-14-26(34(2)33-19)29(38)36(13-5-12-35-11-4-8-27(35)37)18-22-15-20-9-10-24(31)17-25(20)32-28(22)21-6-3-7-23(30)16-21/h3,6-7,9-10,14-17H,4-5,8,11-13,18H2,1-2H3
• InChIKey: MKRDJJQESNAPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-1,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2,5-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-3-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-1,3-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9446144
• LogD (pH = 7.4): 3.9449174
• Log P: 3.9449213
• 摩尔折射率: 156.6725 cm^3
• 极化性: 57.37379 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8