N-methyl-1-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 653599
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1ccc(n3nccc3)cc1)C)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H20N4O2/c1-24(14-15-7-9-17(10-8-15)25-12-4-11-22-25)21(27)19-13-16-5-2-3-6-18(16)20(26)23-19/h2-12,19H,13-14H2,1H3,(H,23,26)
• InChIKey: XPIOOQSGHHVUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-methyl-1-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-methyl-1-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.792679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2280343
• LogD (pH = 7.4): 2.2280908
• Log P: 2.2280915
• 摩尔折射率: 103.7625 cm^3
• 极化性: 39.51084 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: 1.27
• LOG S: -2.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4