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

• ChemBase编号: 577164
• 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)c1cc(cc(c1)F)F
• Canonical SMILES: NCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H16F2N4O/c16-9-4-10(17)6-11(5-9)21-14-3-1-2-13(12(14)8-19-21)20-15(22)7-18/h4-6,8,13H,1-3,7,18H2,(H,20,22)
• InChIKey: SRDRNBXSCOVJRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.416126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3747902
• LogD (pH = 7.4): 0.3084688
• Log P: 1.1178399
• 摩尔折射率: 78.3427 cm^3
• 极化性: 29.764568 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: 1.92
• LOG S: -3.07
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3