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

• ChemBase编号: 693918
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CN1CCCC1=O
• InChI: InChI=1S/C22H28N4O2/c1-15-6-8-16(9-7-15)26-19-12-22(2,3)11-18(17(19)13-23-26)24-20(27)14-25-10-4-5-21(25)28/h6-9,13,18H,4-5,10-12,14H2,1-3H3,(H,24,27)
• InChIKey: ZMAZDZZREIVGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9531355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2023735
• LogD (pH = 7.4): 2.2024484
• Log P: 2.2024493
• 摩尔折射率: 109.2106 cm^3
• 极化性: 42.14094 Å^3
• 极化表面积: 67.23 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: 3.3
• LOG S: -4.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4