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

• ChemBase编号: 844686
• 分子式: C29H32FN5O3
• 平均质量: 517.5944832
• 单一同位素质量: 517.24891813
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(nn1C)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C29H32FN5O3/c1-20-16-27(33(2)32-20)29(36)35(11-10-21-4-7-24(30)8-5-21)19-23-17-22-6-9-25(37-3)18-26(22)31-28(23)34-12-14-38-15-13-34/h4-9,16-18H,10-15,19H2,1-3H3
• InChIKey: RPTODQWQWJRUJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6355782
• LogD (pH = 7.4): 4.1035733
• Log P: 4.1147633
• 摩尔折射率: 156.6999 cm^3
• 极化性: 55.454144 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.53
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7