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

• ChemBase编号: 506381
• 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)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-15-9-16(2)11-18(10-15)26-21-7-3-6-20(19(21)14-24-26)25-22(27)12-17-5-4-8-23-13-17/h4-5,8-11,13-14,20H,3,6-7,12H2,1-2H3,(H,25,27)
• InChIKey: YNYAJGOKVSGBNM-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]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.232724
• 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: 41.082523 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: 3.02
• LOG S: -6.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4