N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 737634
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1c(onc1CC)C)(C)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-5-17-20(14(2)28-25-17)21(27)24-18-11-22(3,4)12-19-16(18)13-23-26(19)15-9-7-6-8-10-15/h6-10,13,18H,5,11-12H2,1-4H3,(H,24,27)
• InChIKey: GMOKPJCTTFXCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.317933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5937364
• LogD (pH = 7.4): 3.5938177
• Log P: 3.5938194
• 摩尔折射率: 110.0545 cm^3
• 极化性: 41.42367 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.33
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3