methyl 4-{[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase编号: 733637
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(c2c(C(NC(=O)CCCC(=O)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C22H29N3O3/c1-15-8-5-6-9-18(15)25-19-13-22(2,3)12-17(16(19)14-23-25)24-20(26)10-7-11-21(27)28-4/h5-6,8-9,14,17H,7,10-13H2,1-4H3,(H,24,26)
• InChIKey: BURQFDJMAVQCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]carbamoyl}butanoate
• 别名: methyl 5-{[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.475717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2723033
• LogD (pH = 7.4): 3.272378
• Log P: 3.272379
• 摩尔折射率: 108.8785 cm^3
• 极化性: 42.427376 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: -6.14
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6