N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 647367
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)C2CC2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)CCn1ccc(n1)C)C1CC1
• InChI: InChI=1S/C28H30N4O/c1-19-5-4-6-23(15-19)28-24(17-22-8-7-20(2)16-26(22)29-28)18-32(25-9-10-25)27(33)12-14-31-13-11-21(3)30-31/h4-8,11,13,15-17,25H,9-10,12,14,18H2,1-3H3
• InChIKey: WUDRKDBAAWBCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.282662
• LogD (pH = 7.4): 5.2953286
• Log P: 5.295492
• 摩尔折射率: 142.5442 cm^3
• 极化性: 53.050762 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -7.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7