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

• ChemBase编号: 695708
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1C(=O)CCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C25H34N4O2/c1-25(2,3)18-10-12-19(13-11-18)29-22-8-6-7-21(20(22)17-26-29)27-23(30)14-16-28-15-5-4-9-24(28)31/h10-13,17,21H,4-9,14-16H2,1-3H3,(H,27,30)
• InChIKey: QQMWKMUITIGTJB-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-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.216997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3285184
• LogD (pH = 7.4): 3.3285983
• Log P: 3.3285995
• 摩尔折射率: 123.112 cm^3
• 极化性: 47.665623 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: 4.22
• LOG S: -5.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6