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

• ChemBase编号: 452345
• 分子式: C18H16F2N4OS
• 平均质量: 374.4076464
• 单一同位素质量: 374.10128859
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(ccs1)N)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1sccc1N
• InChI: InChI=1S/C18H16F2N4OS/c19-10-6-11(20)8-12(7-10)24-16-3-1-2-15(13(16)9-22-24)23-18(25)17-14(21)4-5-26-17/h4-9,15H,1-3,21H2,(H,23,25)
• InChIKey: VSCHJOJHJMMJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 3-amino-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-2-carboxamide
• 别名: 3-amino-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.74
• 极化表面积: 72.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.400161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6300192
• LogD (pH = 7.4): 3.6300986
• Log P: 3.6300998
• 摩尔折射率: 97.2438 cm^3
• 极化性: 35.604694 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3