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

• ChemBase编号: 488291
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c2c(cn1)C(NC(=O)CNC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CNCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-12-6-4-8-16(13(12)2)22-17-9-5-7-15(14(17)10-20-22)21-18(23)11-19-3/h4,6,8,10,15,19H,5,7,9,11H2,1-3H3,(H,21,23)
• InChIKey: JGGHBQXHYFJHFO-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-(methylamino)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylamino)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.151047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6790026
• LogD (pH = 7.4): 0.877949
• Log P: 2.2918591
• 摩尔折射率: 92.7669 cm^3
• 极化性: 35.75239 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.98
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4