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

• ChemBase编号: 620773
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)Cn1nc(cc1)C)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)Cn1ccc(n1)C)Cc1ccco1)N(C)C
• InChI: InChI=1S/C23H24FN5O2/c1-16-8-9-29(26-16)15-22(30)28(14-20-5-4-10-31-20)13-18-11-17-6-7-19(24)12-21(17)25-23(18)27(2)3/h4-12H,13-15H2,1-3H3
• InChIKey: OTWBRPPMABAPEQ-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)-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.92

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0413964
• LogD (pH = 7.4): 3.1611536
• Log P: 3.1629198
• 摩尔折射率: 127.749 cm^3
• 极化性: 44.604565 Å^3
• 极化表面积: 67.4 Å^2