N-(isoquinolin-5-ylmethyl)-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 442461
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H20N4O2/c1-25(14-17-7-5-6-16-12-23-11-10-19(16)17)22(27)18-13-24-26(15-18)20-8-3-4-9-21(20)28-2/h3-13,15H,14H2,1-2H3
• InChIKey: IJUHDPSKLSWLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5860994
• LogD (pH = 7.4): 2.694044
• Log P: 2.695663
• 摩尔折射率: 108.6606 cm^3
• 极化性: 42.671852 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5