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

• ChemBase编号: 837128
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H25N3O/c1-13(2)10-20(24)22-18-6-5-7-19-17(18)12-21-23(19)16-9-8-14(3)15(4)11-16/h8-12,18H,5-7H2,1-4H3,(H,22,24)
• InChIKey: MDXNBOHOEKGRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.67939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.169616
• LogD (pH = 7.4): 4.169697
• Log P: 4.1696978
• 摩尔折射率: 99.2358 cm^3
• 极化性: 37.67852 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: -6.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3