N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoquinoline-5-carboxamide

• ChemBase编号: 483218
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c2c(cncc2)ccc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-3-20-15(2)21(26(25-20)17-9-5-4-6-10-17)24-22(27)19-11-7-8-16-14-23-13-12-18(16)19/h4-14H,3H2,1-2H3,(H,24,27)
• InChIKey: ISYYIYZMBLSXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoquinoline-5-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)isoquinoline-5-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.343793
• LogD (pH = 7.4): 4.3571973
• Log P: 4.357372
• 摩尔折射率: 107.7594 cm^3
• 极化性: 42.054745 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: 3.45
• LOG S: -4.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4