3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 325170
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1nc(cc1C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C29H34N4O3/c1-20-7-6-8-24(15-20)29-25(17-23-9-10-26(36-5)18-27(23)30-29)19-32(13-14-35-4)28(34)11-12-33-22(3)16-21(2)31-33/h6-10,15-18H,11-14,19H2,1-5H3
• InChIKey: PNBIQNVDADDEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-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): 4.2971005
• LogD (pH = 7.4): 4.311239
• Log P: 4.311421
• 摩尔折射率: 152.9482 cm^3
• 极化性: 56.925175 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.14
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8