N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]isoquinoline-5-carboxamide

• ChemBase编号: 823850
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c2c(cncc2)ccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N4O/c1-15(21-14-24-26(16(21)2)18-8-4-3-5-9-18)25-22(27)20-10-6-7-17-13-23-12-11-19(17)20/h3-15H,1-2H3,(H,25,27)
• InChIKey: UTDDFIZAGDZLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]isoquinoline-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]isoquinoline-5-carboxamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.332198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2303653
• LogD (pH = 7.4): 3.245596
• Log P: 3.2457945
• 摩尔折射率: 106.8692 cm^3
• 极化性: 41.941326 Å^3
• 极化表面积: 59.81 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: 3.39
• LOG S: -4.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4