N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxopentanamide

• ChemBase编号: 462049
• 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)C(=O)CCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCCC(=O)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C20H25N3O2/c1-4-7-19(24)20(25)22-16-9-6-11-18-15(16)12-21-23(18)17-10-5-8-13(2)14(17)3/h5,8,10,12,16H,4,6-7,9,11H2,1-3H3,(H,22,25)
• InChIKey: XYYAOOZWRAZAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxopentanamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-oxopentanamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.477029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2176523
• LogD (pH = 7.4): 4.2177286
• Log P: 4.217733
• 摩尔折射率: 99.2065 cm^3
• 极化性: 37.97486 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.71
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5