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

• ChemBase编号: 461090
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(c(c(c1)OC)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(CC(=O)NC2CCCc3c2cnn3c2cc(C)cc(c2)C)cc(c1OC)OC
• InChI: InChI=1S/C26H31N3O4/c1-16-9-17(2)11-19(10-16)29-22-8-6-7-21(20(22)15-27-29)28-25(30)14-18-12-23(31-3)26(33-5)24(13-18)32-4/h9-13,15,21H,6-8,14H2,1-5H3,(H,28,30)
• InChIKey: RGPGIWIWAIQEHX-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.103677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.144654
• LogD (pH = 7.4): 4.144734
• Log P: 4.144735
• 摩尔折射率: 128.7441 cm^3
• 极化性: 49.52547 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.97
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4