N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 558009
• 分子式: C17H16F5N3O
• 平均质量: 373.320456
• 单一同位素质量: 373.12135325
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(F)(F)F)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CCC(F)(F)F
• InChI: InChI=1S/C17H16F5N3O/c18-10-6-11(19)8-12(7-10)25-15-3-1-2-14(13(15)9-23-25)24-16(26)4-5-17(20,21)22/h6-9,14H,1-5H2,(H,24,26)
• InChIKey: ZZVCAAMTCZVJPH-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]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 11.602222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.377155
• LogD (pH = 7.4): 3.3772106
• Log P: 3.377236
• 摩尔折射率: 84.9942 cm^3
• 极化性: 31.377731 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4