2-(2-fluorophenyl)-N-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase编号: 499871
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: N1(C(=O)c2n[nH]cc2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C21H19FN4O2/c22-18-4-2-1-3-15(18)12-20(27)24-17-6-5-14-8-10-26(13-16(14)11-17)21(28)19-7-9-23-25-19/h1-7,9,11H,8,10,12-13H2,(H,23,25)(H,24,27)
• InChIKey: QZVXRAKBGQMLTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.296344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9403775
• LogD (pH = 7.4): 2.9398394
• Log P: 2.9403863
• 摩尔折射率: 105.9687 cm^3
• 极化性: 38.51891 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: 0.67
• LOG S: -2.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4