N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 598139
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cccc2C)c1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN(C(=O)c1cc(nn1C)C)Cc1ccco1
• InChI: InChI=1S/C29H28N4O3/c1-19-7-5-8-22-16-23(28(30-27(19)22)21-10-12-24(35-4)13-11-21)17-33(18-25-9-6-14-36-25)29(34)26-15-20(2)31-32(26)3/h5-16H,17-18H2,1-4H3
• InChIKey: WTWLRQPZJXRWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7995877
• LogD (pH = 7.4): 4.80606
• Log P: 4.806143
• 摩尔折射率: 150.1082 cm^3
• 极化性: 55.095615 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.93
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6