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

• ChemBase编号: 843571
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cnccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-15-6-3-9-20(16(15)2)26-21-10-4-8-19(18(21)14-24-26)25-22(27)12-17-7-5-11-23-13-17/h3,5-7,9,11,13-14,19H,4,8,10,12H2,1-2H3,(H,25,27)
• InChIKey: SCINLGAHQDSSSX-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.230515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3189535
• LogD (pH = 7.4): 3.3989282
• Log P: 3.4000762
• 摩尔折射率: 107.1976 cm^3
• 极化性: 41.082203 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.73
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4