N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 514490
• 分子式: C30H34N4O5
• 平均质量: 530.61476
• 单一同位素质量: 530.25292021
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(c(c2)OC)OC)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1cc(nn1C)C)CC1CCCO1)OC
• InChI: InChI=1S/C30H34N4O5/c1-19-12-26(33(2)32-19)30(35)34(18-24-10-7-11-39-24)17-22-13-21-15-27(37-4)28(38-5)16-25(21)31-29(22)20-8-6-9-23(14-20)36-3/h6,8-9,12-16,24H,7,10-11,17-18H2,1-5H3
• InChIKey: YMUPXWJNKCUURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5971162
• LogD (pH = 7.4): 3.6110675
• Log P: 3.6112483
• 摩尔折射率: 159.2446 cm^3
• 极化性: 59.214634 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.88
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 6