N-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-methoxypropanamide

• ChemBase编号: 554520
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H24N4O3/c1-27-10-8-18(25)21-15-6-5-13-7-9-24(12-14(13)11-15)20(26)19-16-3-2-4-17(16)22-23-19/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: REHGAELNGJYWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-methoxypropanamide
• IUPAC传统名: N-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,4-dihydro-1H-isoquinolin-7-yl)-3-methoxypropanamide
• 别名: 3-methoxy-N-[2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.654117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7980111
• LogD (pH = 7.4): 1.7980146
• Log P: 1.798015
• 摩尔折射率: 105.0959 cm^3
• 极化性: 38.286076 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.38
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5