N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 315271
• 分子式: C18H16FN3OS
• 平均质量: 341.4025432
• 单一同位素质量: 341.09981137
• SMILES: n1(c2c(cn1)C(NC(=O)c1cscc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccsc1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C18H16FN3OS/c19-14-4-1-2-6-17(14)22-16-7-3-5-15(13(16)10-20-22)21-18(23)12-8-9-24-11-12/h1-2,4,6,8-11,15H,3,5,7H2,(H,21,23)
• InChIKey: ARVQPSWRNOVKIM-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]thiophene-3-carboxamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.947347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5338082
• LogD (pH = 7.4): 3.5338833
• Log P: 3.5338843
• 摩尔折射率: 92.5429 cm^3
• 极化性: 34.731285 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: 4.04
• LOG S: -5.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3