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

• ChemBase编号: 325328
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CNC(=O)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CNC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-13(24)20-12-18(25)22-16-9-19(2,3)10-17-15(16)11-21-23(17)14-7-5-4-6-8-14/h4-8,11,16H,9-10,12H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: NJBCVZGKBOJQJI-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-acetamidoacetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.964617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.238273
• LogD (pH = 7.4): 1.2383469
• Log P: 1.238349
• 摩尔折射率: 96.3774 cm^3
• 极化性: 37.42394 Å^3
• 极化表面积: 76.02 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: 2.07
• LOG S: -4.01
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4