2-amino-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylpropanamide

• ChemBase编号: 727034
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)C(N)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C(N)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-19(2)10-16(23-18(25)20(3,4)21)15-12-22-24(17(15)11-19)13-6-8-14(26-5)9-7-13/h6-9,12,16H,10-11,21H2,1-5H3,(H,23,25)
• InChIKey: KCQUOTCAZPVWPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5201314
• LogD (pH = 7.4): 1.0041815
• Log P: 2.2633612
• 摩尔折射率: 102.604 cm^3
• 极化性: 40.25878 Å^3
• 极化表面积: 82.17 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4