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

• ChemBase编号: 751451
• 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)CCC=C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: C=CCCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H25N3O/c1-4-5-9-20(24)22-18-7-6-8-19-17(18)13-21-23(19)16-11-14(2)10-15(3)12-16/h4,10-13,18H,1,5-9H2,2-3H3,(H,22,24)
• InChIKey: VTNOQBVPEFJIRX-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]pent-4-enamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.671668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.069013
• LogD (pH = 7.4): 4.0690928
• Log P: 4.0690937
• 摩尔折射率: 98.5056 cm^3
• 极化性: 37.680206 Å^3
• 极化表面积: 46.92 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: 3.85
• LOG S: -5.93
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5