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

• ChemBase编号: 526078
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: n1(c2c(cn1)C(NC(=O)CC=C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H17F2N3O/c1-2-4-17(23)21-15-5-3-6-16-14(15)10-20-22(16)13-8-11(18)7-12(19)9-13/h2,7-10,15H,1,3-6H2,(H,21,23)
• InChIKey: FYFRTVHXIXPKHQ-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]but-3-enamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 13.907585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8830059
• LogD (pH = 7.4): 2.8830853
• Log P: 2.8830864
• 摩尔折射率: 84.255 cm^3
• 极化性: 31.646378 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4