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

• ChemBase编号: 606056
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2(CC2)c2ccccc2)c3)n(ncc1)C
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H24N4O2/c1-27-21(9-13-25-27)22(29)28-14-10-17-7-8-20(15-18(17)16-28)26-23(30)24(11-12-24)19-5-3-2-4-6-19/h2-9,13,15H,10-12,14,16H2,1H3,(H,26,30)
• InChIKey: ZRXHPMRWMISWRI-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]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-{2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.578349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0907712
• LogD (pH = 7.4): 3.0907855
• Log P: 3.090786
• 摩尔折射率: 128.4911 cm^3
• 极化性: 43.54615 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4