N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide

• ChemBase编号: 450508
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: n1(c2c(cn1)C(NC(=O)CCC=C)CCC2)c1c(F)cccc1
• Canonical SMILES: C=CCCC(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C18H20FN3O/c1-2-3-11-18(23)21-15-8-6-10-16-13(15)12-20-22(16)17-9-5-4-7-14(17)19/h2,4-5,7,9,12,15H,1,3,6,8,10-11H2,(H,21,23)
• InChIKey: URDKQIYPCLUFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.805814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.184877
• LogD (pH = 7.4): 3.184952
• Log P: 3.184953
• 摩尔折射率: 88.6396 cm^3
• 极化性: 33.790474 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: 3.19
• LOG S: -5.08
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5