N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 567631
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1c(onc1C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H26N4O2/c1-13-6-8-16(9-7-13)26-19-11-22(4,5)10-18(17(19)12-23-26)24-21(27)20-14(2)25-28-15(20)3/h6-9,12,18H,10-11H2,1-5H3,(H,24,27)
• InChIKey: IZALPUDYCNSJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4066195
• LogD (pH = 7.4): 3.4067032
• Log P: 3.406705
• 摩尔折射率: 110.4688 cm^3
• 极化性: 41.34519 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: 3.81
• LOG S: -6.71
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3