N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 358045
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(=O)c1ccccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-17-13-18(2)15-20(14-17)28-23-10-6-9-22(21(23)16-26-28)27-25(30)12-11-24(29)19-7-4-3-5-8-19/h3-5,7-8,13-16,22H,6,9-12H2,1-2H3,(H,27,30)
• InChIKey: OFLDZNCNOAECII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3624296
• LogD (pH = 7.4): 4.3625093
• Log P: 4.3625107
• 摩尔折射率: 119.343 cm^3
• 极化性: 45.719757 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: 4.5
• LOG S: -6.79
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6