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

• ChemBase编号: 852213
• 分子式: C31H36FN5O3
• 平均质量: 545.6476432
• 单一同位素质量: 545.28021826
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C31H36FN5O3/c1-22-18-23(2)37(34-22)13-11-30(38)36(12-10-24-4-7-27(32)8-5-24)21-26-19-25-6-9-28(39-3)20-29(25)33-31(26)35-14-16-40-17-15-35/h4-9,18-20H,10-17,21H2,1-3H3
• InChIKey: XJRXHFFQFWDAPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9695861
• LogD (pH = 7.4): 4.440508
• Log P: 4.4517365
• 摩尔折射率: 165.4999 cm^3
• 极化性: 59.34416 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.92
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9