methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate

• ChemBase编号: 583157
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(=O)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O3/c1-26-18(25)8-7-17(24)22-14-3-2-4-15-12(14)10-21-23(15)16-6-5-11(19)9-13(16)20/h5-6,9-10,14H,2-4,7-8H2,1H3,(H,22,24)
• InChIKey: GUUNEZVSSWPKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}propanoate
• 别名: methyl 4-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.922823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0126505
• LogD (pH = 7.4): 2.0127256
• Log P: 2.0127265
• 摩尔折射率: 90.6454 cm^3
• 极化性: 34.591785 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.33
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5