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

• ChemBase编号: 772491
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CNC)(C)C
• Canonical SMILES: CNCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-18(2)9-15(21-17(23)12-19-3)14-11-20-22(16(14)10-18)13-7-5-4-6-8-13/h4-8,11,15,19H,9-10,12H2,1-3H3,(H,21,23)
• InChIKey: OHRGTERLMIHTLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1187744
• LogD (pH = 7.4): 0.43817285
• Log P: 1.8520827
• 摩尔折射率: 91.7082 cm^3
• 极化性: 35.910107 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.08
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4