N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 553401
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1noc2c1CCCC2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1noc2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-3-16-13(2)19(24(22-16)14-9-5-4-6-10-14)21-20(25)18-15-11-7-8-12-17(15)26-23-18/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: BFYSVEULWNCVCW-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)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.148578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.552138
• LogD (pH = 7.4): 4.552235
• Log P: 4.552311
• 摩尔折射率: 102.0498 cm^3
• 极化性: 37.85859 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.32
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4