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

• ChemBase编号: 469976
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCC(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCC(=O)C
• InChI: InChI=1S/C22H29N3O2/c1-15(26)8-13-21(27)24-19-6-5-7-20-18(19)14-23-25(20)17-11-9-16(10-12-17)22(2,3)4/h9-12,14,19H,5-8,13H2,1-4H3,(H,24,27)
• InChIKey: CSEYVYTYCITEMH-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]-4-oxopentanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-oxopentanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 15.156792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4560297
• LogD (pH = 7.4): 3.4561095
• Log P: 3.4561105
• 摩尔折射率: 107.6605 cm^3
• 极化性: 41.73555 Å^3
• 极化表面积: 63.99 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: 3.73
• LOG S: -5.83
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6