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

• ChemBase编号: 792794
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1(c2c(cn1)C(NC(=O)C=C(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=CC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C20H25N3O/c1-13(2)11-20(24)22-17-8-6-10-19-16(17)12-21-23(19)18-9-5-7-14(3)15(18)4/h5,7,9,11-12,17H,6,8,10H2,1-4H3,(H,22,24)
• InChIKey: KRDHDEBARKJIRP-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]-3-methylbut-2-enamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbut-2-enamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-2-butenamide

理论计算性质

JChem

• Acid pKa: 15.69022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1696167
• LogD (pH = 7.4): 4.169697
• Log P: 4.1696978
• 摩尔折射率: 99.2358 cm^3
• 极化性: 37.679882 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.19
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3