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

• ChemBase编号: 466431
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)OC
• InChI: InChI=1S/C25H29N3O3/c1-16-8-9-19(12-17(16)2)28-23-7-5-6-22(21(23)15-26-28)27-25(29)14-18-13-20(30-3)10-11-24(18)31-4/h8-13,15,22H,5-7,14H2,1-4H3,(H,27,29)
• InChIKey: SVYSHAUEADRWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3023252
• LogD (pH = 7.4): 4.302405
• Log P: 4.302406
• 摩尔折射率: 122.2809 cm^3
• 极化性: 47.004807 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.47
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4