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

• ChemBase编号: 543993
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CN1CCCC1=O
• InChI: InChI=1S/C23H30N4O2/c1-23(2,3)16-9-11-17(12-10-16)27-20-7-4-6-19(18(20)14-24-27)25-21(28)15-26-13-5-8-22(26)29/h9-12,14,19H,4-8,13,15H2,1-3H3,(H,25,28)
• InChIKey: IKEZBBQUNYMNFT-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]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.646645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6469371
• LogD (pH = 7.4): 2.6470168
• Log P: 2.647018
• 摩尔折射率: 113.8116 cm^3
• 极化性: 43.980858 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5