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

• ChemBase编号: 490108
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CN)(C)C
• Canonical SMILES: NCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O/c1-12-4-6-13(7-5-12)22-16-9-18(2,3)8-15(14(16)11-20-22)21-17(23)10-19/h4-7,11,15H,8-10,19H2,1-3H3,(H,21,23)
• InChIKey: ICDSTPNTJLSRQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5597526
• LogD (pH = 7.4): 1.1235648
• Log P: 1.9329237
• 摩尔折射率: 91.9748 cm^3
• 极化性: 35.82965 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.27
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3