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

• ChemBase编号: 570201
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: n1(c2c(cn1)C(NC(=O)CCC=C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: C=CCCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H19F2N3O/c1-2-3-7-18(24)22-16-5-4-6-17-15(16)11-21-23(17)14-9-12(19)8-13(20)10-14/h2,8-11,16H,1,3-7H2,(H,22,24)
• InChIKey: TVXUOCHQGPYSLX-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]pent-4-enamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.0524235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3275745
• LogD (pH = 7.4): 3.327654
• Log P: 3.327655
• 摩尔折射率: 88.856 cm^3
• 极化性: 33.478725 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: 3.4
• LOG S: -5.55
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5