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

• ChemBase编号: 623570
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCc1c(onc1C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C24H30N4O3/c1-15-19(16(2)31-27-15)10-11-23(29)26-21-12-24(3,4)13-22-20(21)14-25-28(22)17-6-8-18(30-5)9-7-17/h6-9,14,21H,10-13H2,1-5H3,(H,26,29)
• InChIKey: XANIOHCCPSYWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1602163
• LogD (pH = 7.4): 3.1603446
• Log P: 3.1603463
• 摩尔折射率: 120.5432 cm^3
• 极化性: 45.991856 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.31
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5