N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 795203
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H19N5O3/c1-12-16(13(2)25-24-12)9-22-20(26)17-10-28-19(23-17)11-27-18-5-3-4-14-8-21-7-6-15(14)18/h3-8,10H,9,11H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: CSVAYNQZEYZNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.67126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1021905
• LogD (pH = 7.4): 1.1460711
• Log P: 1.1466651
• 摩尔折射率: 103.1078 cm^3
• 极化性: 39.63979 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6