N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 611413
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N1CCOCC1)CN(C(=O)CCn1nc(cc1)C)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)C1CC1)N1CCOCC1
• InChI: InChI=1S/C24H28FN5O2/c1-17-6-8-29(27-17)9-7-23(31)30(21-4-5-21)16-19-14-18-2-3-20(25)15-22(18)26-24(19)28-10-12-32-13-11-28/h2-3,6,8,14-15,21H,4-5,7,9-13,16H2,1H3
• InChIKey: AXBMVBDRJUVSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7654884
• LogD (pH = 7.4): 2.8609126
• Log P: 2.8622768
• 摩尔折射率: 131.7306 cm^3
• 极化性: 46.5928 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: 3.03
• LOG S: -4.94
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7