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

• ChemBase编号: 386204
• 分子式: C18H15F2N3OS
• 平均质量: 359.3930064
• 单一同位素质量: 359.09038956
• SMILES: n1(c2c(cn1)C(NC(=O)c1cscc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1cscc1
• InChI: InChI=1S/C18H15F2N3OS/c19-12-4-5-17(14(20)8-12)23-16-3-1-2-15(13(16)9-21-23)22-18(24)11-6-7-25-10-11/h4-10,15H,1-3H2,(H,22,24)
• InChIKey: YXEGCRKDGVHYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-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): 3.67651
• LogD (pH = 7.4): 3.6765852
• Log P: 3.6765862
• 摩尔折射率: 92.7593 cm^3
• 极化性: 34.459057 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: 4.25
• LOG S: -6.25
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3