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

• ChemBase编号: 720628
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C23H30N4O2/c1-23(2)14-19(25-21(28)10-6-12-26-13-7-11-22(26)29)18-16-24-27(20(18)15-23)17-8-4-3-5-9-17/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H,25,28)
• InChIKey: OLDDXAFZLJWRBP-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)-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.509156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2146258
• LogD (pH = 7.4): 2.214701
• Log P: 2.214702
• 摩尔折射率: 113.6238 cm^3
• 极化性: 44.062126 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6