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

• ChemBase编号: 413179
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H21F2N3O/c1-13-9-10-15(11-14(13)2)27-20-8-4-7-19(16(20)12-25-27)26-22(28)21-17(23)5-3-6-18(21)24/h3,5-6,9-12,19H,4,7-8H2,1-2H3,(H,26,28)
• InChIKey: YDDNBJVOKFDBGL-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]-2,6-difluorobenzamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-difluorobenzamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.725318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.922906
• LogD (pH = 7.4): 4.922968
• Log P: 4.922987
• 摩尔折射率: 105.7359 cm^3
• 极化性: 39.238678 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: 4.31
• LOG S: -7.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3