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

• ChemBase编号: 623581
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: n1(c2c(cn1)C(NC(=O)CCCC(=O)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O3/c1-27-19(26)7-3-6-18(25)23-15-4-2-5-16-13(15)11-22-24(16)17-9-8-12(20)10-14(17)21/h8-11,15H,2-7H2,1H3,(H,23,25)
• InChIKey: ZLQSSKLNUBNSDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4572191
• LogD (pH = 7.4): 2.4572942
• Log P: 2.4572952
• 摩尔折射率: 95.2464 cm^3
• 极化性: 36.416595 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: 3.06
• LOG S: -5.74
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6