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

• ChemBase编号: 693003
• 分子式: C25H26N4OS
• 平均质量: 430.56514
• 单一同位素质量: 430.18273247
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)C2CC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)C1CC1)c1cccs1
• InChI: InChI=1S/C25H26N4OS/c1-17-5-6-19-15-20(25(26-22(19)14-17)23-4-3-13-31-23)16-29(21-7-8-21)24(30)10-12-28-11-9-18(2)27-28/h3-6,9,11,13-15,21H,7-8,10,12,16H2,1-2H3
• InChIKey: JZFOAZXGLWMRRI-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-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5571556
• LogD (pH = 7.4): 4.559193
• Log P: 4.559219
• 摩尔折射率: 134.3929 cm^3
• 极化性: 49.884365 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7