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

• ChemBase编号: 834666
• 分子式: C25H32FN5O2
• 平均质量: 453.5522832
• 单一同位素质量: 453.25400351
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C25H32FN5O2/c1-18-14-23(29(2)28-18)25(32)31(12-13-33-3)17-20-15-19-8-9-21(26)16-22(19)27-24(20)30-10-6-4-5-7-11-30/h8-9,14-16H,4-7,10-13,17H2,1-3H3
• InChIKey: IFSHKCANKYHNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6204793
• LogD (pH = 7.4): 3.7242572
• Log P: 3.72576
• 摩尔折射率: 139.5811 cm^3
• 极化性: 48.86977 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6