N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 353535
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1(c2c(cn1)C(NC(=O)C1=CCCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C19H20FN3O/c20-15-8-3-4-10-18(15)23-17-11-5-9-16(14(17)12-21-23)22-19(24)13-6-1-2-7-13/h3-4,6,8,10,12,16H,1-2,5,7,9,11H2,(H,22,24)
• InChIKey: RBLBMVRXIOIIJR-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]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.723329
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.418512
• LogD (pH = 7.4): 3.4185882
• Log P: 3.418589
• 摩尔折射率: 92.2437 cm^3
• 极化性: 34.904484 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3