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

• ChemBase编号: 329014
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)C(N)(C)C)(C)C
• Canonical SMILES: O=C(C(N)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-18(2)10-15(22-17(24)19(3,4)20)14-12-21-23(16(14)11-18)13-8-6-5-7-9-13/h5-9,12,15H,10-11,20H2,1-4H3,(H,22,24)
• InChIKey: VBPAHMXUKSRZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.58
• 极化表面积: 72.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.907899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36246276
• LogD (pH = 7.4): 1.1618493
• Log P: 2.4210324
• 摩尔折射率: 96.1408 cm^3
• 极化性: 37.75463 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3