N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 518489
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c2c(C(NC(=O)Cc3cn(cc3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)Cc1ccn(c1)C
• InChI: InChI=1S/C23H28N4O/c1-16-7-5-6-8-20(16)27-21-13-23(2,3)12-19(18(21)14-24-27)25-22(28)11-17-9-10-26(4)15-17/h5-10,14-15,19H,11-13H2,1-4H3,(H,25,28)
• InChIKey: PTGYURAKYRFEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.601803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.994878
• LogD (pH = 7.4): 3.9949527
• Log P: 3.9949536
• 摩尔折射率: 112.9925 cm^3
• 极化性: 43.371582 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 4.12
• LOG S: -6.74
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4