3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 462964
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCn1c(ncc1)CC)(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C24H31N5O2/c1-5-22-25-11-13-28(22)12-10-23(30)27-20-14-24(2,3)15-21-19(20)16-26-29(21)17-6-8-18(31-4)9-7-17/h6-9,11,13,16,20H,5,10,12,14-15H2,1-4H3,(H,27,30)
• InChIKey: XOIJRANIXLJEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.164623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.032324
• LogD (pH = 7.4): 2.829414
• Log P: 3.026355
• 摩尔折射率: 121.1545 cm^3
• 极化性: 46.902588 Å^3
• 极化表面积: 73.97 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: 3.89
• LOG S: -6.13
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5