N-[2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 428060
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2ccc(cc2)C)c3)n(ncc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1ccnn1C)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-3-5-18(6-4-17)7-10-23(29)26-21-9-8-19-12-14-28(16-20(19)15-21)24(30)22-11-13-25-27(22)2/h3-6,8-9,11,13,15H,7,10,12,14,16H2,1-2H3,(H,26,29)
• InChIKey: JDXKEEOPAXYDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-[2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• 别名: 3-(4-methylphenyl)-N-{2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.081977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4134865
• LogD (pH = 7.4): 3.413501
• Log P: 3.4135013
• 摩尔折射率: 130.86 cm^3
• 极化性: 44.199207 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5