N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 846121
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)Cc4nc[nH]c4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C24H24N4O2/c29-22(13-21-14-25-16-26-21)28-11-8-17-6-7-20(12-18(17)15-28)27-23(30)24(9-10-24)19-4-2-1-3-5-19/h1-7,12,14,16H,8-11,13,15H2,(H,25,26)(H,27,30)
• InChIKey: FFFUMPPHEXOIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[2-(1H-imidazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(1H-imidazol-4-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.897231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2736595
• LogD (pH = 7.4): 2.9536812
• Log P: 2.9904704
• 摩尔折射率: 116.3444 cm^3
• 极化性: 43.840717 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.67
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5