N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 654569
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H22N4O2/c1-24(13-18-15-10-6-3-7-11-16(15)21-22-18)20(25)17-12-19(26-23-17)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,21,22)
• InChIKey: SFLKOFAUZXXQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3597941
• LogD (pH = 7.4): 3.3599045
• Log P: 3.359906
• 摩尔折射率: 100.906 cm^3
• 极化性: 38.51123 Å^3
• 极化表面积: 75.02 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: 2.33
• LOG S: -3.75
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4