N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 611442
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C23H30N4O2/c1-16-10-11-18(14-17(16)2)27-21-7-3-6-20(19(21)15-24-27)25-22(28)8-4-12-26-13-5-9-23(26)29/h10-11,14-15,20H,3-9,12-13H2,1-2H3,(H,25,28)
• InChIKey: JDIJOQURWRTMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.532546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6543975
• LogD (pH = 7.4): 2.6544774
• Log P: 2.6544785
• 摩尔折射率: 114.6825 cm^3
• 极化性: 43.905243 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: 2.9
• LOG S: -5.07
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6