N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 751025
• 分子式: C28H28FN5O4
• 平均质量: 517.5514232
• 单一同位素质量: 517.21253262
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCOCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(nn1C)C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C28H28FN5O4/c1-18-11-24(32(2)31-18)28(35)34(15-19-3-6-25-26(12-19)38-17-37-25)16-21-13-20-4-5-22(29)14-23(20)30-27(21)33-7-9-36-10-8-33/h3-6,11-14H,7-10,15-17H2,1-2H3
• InChIKey: QKSZVRBFDWENNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5111928
• LogD (pH = 7.4): 3.605655
• Log P: 3.6070068
• 摩尔折射率: 151.2486 cm^3
• 极化性: 53.583 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.93
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6