methyl 4-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase编号: 366504
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O3/c1-15-8-10-16(11-9-15)25-19-13-22(2,3)12-18(17(19)14-23-25)24-20(26)6-5-7-21(27)28-4/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,24,26)
• InChIKey: AYYXLEJHDDIVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]carbamoyl}butanoate
• 别名: methyl 5-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.466466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.272303
• LogD (pH = 7.4): 3.272378
• Log P: 3.272379
• 摩尔折射率: 108.8785 cm^3
• 极化性: 42.42601 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.38
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6