N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 406661
• 分子式: C25H30FN5O2
• 平均质量: 451.5364032
• 单一同位素质量: 451.23835345
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N1CCOCC1)CN(C(=O)CCn1nc(cc1C)C)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)C1CC1)N1CCOCC1
• InChI: InChI=1S/C25H30FN5O2/c1-17-13-18(2)31(28-17)8-7-24(32)30(22-5-6-22)16-20-14-19-3-4-21(26)15-23(19)27-25(20)29-9-11-33-12-10-29/h3-4,13-15,22H,5-12,16H2,1-2H3
• InChIKey: CZRKMBZGFCAZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.963094
• LogD (pH = 7.4): 3.0604491
• Log P: 3.0618382
• 摩尔折射率: 136.8803 cm^3
• 极化性: 48.35369 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: 3.3
• LOG S: -5.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7