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

• ChemBase编号: 645144
• 分子式: C25H21N5O3
• 平均质量: 439.46594
• 单一同位素质量: 439.16443956
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C25H21N5O3/c1-17(19-14-27-30(15-19)20-7-3-2-4-8-20)28-25(31)23-12-21(33-29-23)16-32-24-9-5-6-18-13-26-11-10-22(18)24/h2-15,17H,16H2,1H3,(H,28,31)
• InChIKey: FQZVFNCIPQUREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2414594
• LogD (pH = 7.4): 3.2828648
• Log P: 3.2834318
• 摩尔折射率: 123.7428 cm^3
• 极化性: 48.222378 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.07
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7