N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 549718
• 分子式: C27H24FN5O2
• 平均质量: 469.5101632
• 单一同位素质量: 469.19140325
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1ccc(n2nccc2)cc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C27H24FN5O2/c1-31(2)26-21(15-20-6-9-22(28)16-25(20)30-26)17-32(18-24-5-3-14-35-24)27(34)19-7-10-23(11-8-19)33-13-4-12-29-33/h3-16H,17-18H2,1-2H3
• InChIKey: DUZMNTFGCWNWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.74843
• LogD (pH = 7.4): 4.867352
• Log P: 4.8691077
• 摩尔折射率: 133.7874 cm^3
• 极化性: 51.044197 Å^3
• 极化表面积: 67.4 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: 4.84
• LOG S: -8.4
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6