methyl 4-{[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase编号: 568721
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c12c(C(NC(=O)CCCC(=O)OC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O3/c1-21(2)11-17(24-19(26)8-5-9-20(27)28-3)16-13-23-25(18(16)12-21)15-7-4-6-14(22)10-15/h4,6-7,10,13,17H,5,8-9,11-12H2,1-3H3,(H,24,26)
• InChIKey: QLJLYLVRJVPXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 14.746145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9015837
• LogD (pH = 7.4): 2.9016585
• Log P: 2.9016595
• 摩尔折射率: 104.0537 cm^3
• 极化性: 40.344723 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: 3.89
• LOG S: -6.18
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6