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

• ChemBase编号: 402736
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1noc(c1)COc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C21H21N5O3/c1-13(18-11-23-26(3)14(18)2)24-21(27)19-9-16(29-25-19)12-28-20-6-4-5-15-10-22-8-7-17(15)20/h4-11,13H,12H2,1-3H3,(H,24,27)
• InChIKey: DUWIUIUGUIFBEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.204204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7828637
• LogD (pH = 7.4): 1.8244653
• Log P: 1.8250347
• 摩尔折射率: 119.4342 cm^3
• 极化性: 41.481846 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.83
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6