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

• ChemBase编号: 367980
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)Cc1cnccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-15-8-9-18(11-16(15)2)26-21-7-3-6-20(19(21)14-24-26)25-22(27)12-17-5-4-10-23-13-17/h4-5,8-11,13-14,20H,3,6-7,12H2,1-2H3,(H,25,27)
• InChIKey: KXQJXLOYHZHAJP-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]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.221213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.318953
• LogD (pH = 7.4): 3.3989282
• Log P: 3.4000762
• 摩尔折射率: 107.1976 cm^3
• 极化性: 41.08085 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: -5.89
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4