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

• ChemBase编号: 612252
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: n1(c2c(cn1)C(NC(=O)CN)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: NCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C15H16F2N4O/c16-9-4-5-14(11(17)6-9)21-13-3-1-2-12(10(13)8-19-21)20-15(22)7-18/h4-6,8,12H,1-3,7,18H2,(H,20,22)
• InChIKey: VYTWWTBGDAMWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.436693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.374788
• LogD (pH = 7.4): 0.30846938
• Log P: 1.1178399
• 摩尔折射率: 78.3427 cm^3
• 极化性: 29.767101 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 2.27
• LOG S: -3.37
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3