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

• ChemBase编号: 630128
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(c2c(cn1)C(NC(=O)COc1c(nc(cc1)C)CC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H30N4O2/c1-5-20-24(13-12-17(3)27-20)31-15-25(30)28-21-9-7-11-23-19(21)14-26-29(23)22-10-6-8-16(2)18(22)4/h6,8,10,12-14,21H,5,7,9,11,15H2,1-4H3,(H,28,30)
• InChIKey: AAJFHRHGUGTARL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.430871
• LogD (pH = 7.4): 4.0285354
• Log P: 4.045916
• 摩尔折射率: 122.2477 cm^3
• 极化性: 47.125996 Å^3
• 极化表面积: 69.04 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: 4.98
• LOG S: -7.23
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5