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

• ChemBase编号: 831384
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCc1c(onc1C)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCc1c(C)noc1C
• InChI: InChI=1S/C24H30N4O2/c1-15-6-8-18(9-7-15)28-22-13-24(4,5)12-21(20(22)14-25-28)26-23(29)11-10-19-16(2)27-30-17(19)3/h6-9,14,21H,10-13H2,1-5H3,(H,26,29)
• InChIKey: LBHOLUVWJDEAHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.831309
• LogD (pH = 7.4): 3.8314373
• Log P: 3.831439
• 摩尔折射率: 119.1212 cm^3
• 极化性: 45.23688 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.02
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5