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

• ChemBase编号: 434671
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N3O4/c1-15-9-10-17(13-16(15)2)28-21-8-6-7-20(19(21)14-26-28)27-25(29)18-11-12-22(30-3)24(32-5)23(18)31-4/h9-14,20H,6-8H2,1-5H3,(H,27,29)
• InChIKey: BNWGKOSUNZTYGB-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]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.935741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1644883
• LogD (pH = 7.4): 4.1645684
• Log P: 4.1645694
• 摩尔折射率: 124.6927 cm^3
• 极化性: 47.46959 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.56
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3