N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 659066
• 分子式: C18H17F2N5O2S
• 平均质量: 405.4216864
• 单一同位素质量: 405.10710225
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1oc(nn1)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CSc1nnc(o1)C
• InChI: InChI=1S/C18H17F2N5O2S/c1-10-23-24-18(27-10)28-9-17(26)22-15-3-2-4-16-14(15)8-21-25(16)13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,22,26)
• InChIKey: BZRNMICASCUMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.165438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8221017
• LogD (pH = 7.4): 1.8221748
• Log P: 1.8221823
• 摩尔折射率: 102.228 cm^3
• 极化性: 37.891525 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.78
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5