N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 395258
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-24(2,3)17-9-11-18(12-10-17)28-21-7-4-6-20(19(21)16-25-28)26-22(29)13-15-27-14-5-8-23(27)30/h9-12,16,20H,4-8,13-15H2,1-3H3,(H,26,29)
• InChIKey: VINMCECDGAJPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8839498
• LogD (pH = 7.4): 2.8840296
• Log P: 2.8840308
• 摩尔折射率: 118.511 cm^3
• 极化性: 45.82307 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: 3.66
• LOG S: -5.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6