N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 612621
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(cc(n1)C)CNC(=O)C1NC(=O)c2c(C1)cccc2)C
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-7-12(20(2)19-10)9-17-16(22)14-8-11-5-3-4-6-13(11)15(21)18-14/h3-7,14H,8-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: FJURYLYQVPYZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.411526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39698026
• LogD (pH = 7.4): 0.39781713
• Log P: 0.3978282
• 摩尔折射率: 93.8765 cm^3
• 极化性: 30.946337 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.26
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3