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

• ChemBase编号: 665347
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(=O)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCC(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-13-9-14(2)11-16(10-13)23-19-6-4-5-18(17(19)12-21-23)22-20(25)8-7-15(3)24/h9-12,18H,4-8H2,1-3H3,(H,22,25)
• InChIKey: ZXZDVUFWYIUWGV-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-oxopentanamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-oxopentanamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 15.507652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9378161
• LogD (pH = 7.4): 2.937896
• Log P: 2.937897
• 摩尔折射率: 99.077 cm^3
• 极化性: 37.97518 Å^3
• 极化表面积: 63.99 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: 2.91
• LOG S: -5.4
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5