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

• ChemBase编号: 726204
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc3c(OCO3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O3/c1-15-5-3-7-20(16(15)2)27-21-8-4-6-19(18(21)13-25-27)26-24(28)12-17-9-10-22-23(11-17)30-14-29-22/h3,5,7,9-11,13,19H,4,6,8,12,14H2,1-2H3,(H,26,28)
• InChIKey: XZCSOLBXWSHKCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2409015
• LogD (pH = 7.4): 4.240981
• Log P: 4.240982
• 摩尔折射率: 115.1214 cm^3
• 极化性: 44.432423 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.9
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4