1-phenyl-N-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide

• ChemBase编号: 639758
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)c4n[nH]cc4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C23H22N4O2/c28-21(20-8-12-24-26-20)27-13-9-16-6-7-19(14-17(16)15-27)25-22(29)23(10-11-23)18-4-2-1-3-5-18/h1-8,12,14H,9-11,13,15H2,(H,24,26)(H,25,29)
• InChIKey: AAWGVKGBCQPZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-[2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropane-1-carboxamide
• 别名: 1-phenyl-N-[2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.296232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4329503
• LogD (pH = 7.4): 3.432412
• Log P: 3.432959
• 摩尔折射率: 113.0256 cm^3
• 极化性: 41.78827 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.07
• LOG S: -2.93
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4