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

• ChemBase编号: 605409
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1(c2c(cn1)C(NC(=O)C#CC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CC#CC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C19H21N3O/c1-4-7-19(23)21-16-9-6-11-18-15(16)12-20-22(18)17-10-5-8-13(2)14(17)3/h5,8,10,12,16H,6,9,11H2,1-3H3,(H,21,23)
• InChIKey: NGFJLCWWOWJMOJ-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]but-2-ynamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-butynamide

理论计算性质

JChem

• Acid pKa: 14.028601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.025074
• LogD (pH = 7.4): 4.025153
• Log P: 4.025154
• 摩尔折射率: 93.2737 cm^3
• 极化性: 34.970615 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: 2.73
• LOG S: -5.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3