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

• ChemBase编号: 788820
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1c(nco1)C)(C)C
• Canonical SMILES: O=C(c1ocnc1C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-13-18(26-12-21-13)19(25)23-16-9-20(2,3)10-17-15(16)11-22-24(17)14-7-5-4-6-8-14/h4-8,11-12,16H,9-10H2,1-3H3,(H,23,25)
• InChIKey: MZDHGLVMJLBRNV-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)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.097413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.190993
• LogD (pH = 7.4): 2.1910605
• Log P: 2.1910694
• 摩尔折射率: 99.4228 cm^3
• 极化性: 37.822395 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3