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

• ChemBase编号: 638096
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H22ClN3O/c1-14-10-11-16(12-15(14)2)26-21-9-5-8-20(18(21)13-24-26)25-22(27)17-6-3-4-7-19(17)23/h3-4,6-7,10-13,20H,5,8-9H2,1-2H3,(H,25,27)
• InChIKey: PZMSXPXQLRHCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide
• IUPAC传统名: 2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
• 别名: 2-chloro-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.608132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.241547
• LogD (pH = 7.4): 5.2416267
• Log P: 5.2416277
• 摩尔折射率: 110.1079 cm^3
• 极化性: 41.791557 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3