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

• ChemBase编号: 605892
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c(nco1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ocnc1C
• InChI: InChI=1S/C21H24N4O3/c1-13-19(28-12-22-13)20(26)24-17-9-21(2,3)10-18-16(17)11-23-25(18)14-5-7-15(27-4)8-6-14/h5-8,11-12,17H,9-10H2,1-4H3,(H,24,26)
• InChIKey: QKTKKQQWRHOTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0333219
• LogD (pH = 7.4): 2.0333893
• Log P: 2.033398
• 摩尔折射率: 105.886 cm^3
• 极化性: 40.346756 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.36
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 3