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

• ChemBase编号: 402190
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)CNC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CNCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N4O/c1-19-9-16(23)21-14-3-2-4-15-13(14)8-20-22(15)12-6-10(17)5-11(18)7-12/h5-8,14,19H,2-4,9H2,1H3,(H,21,23)
• InChIKey: LCLNXCGFHYTDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.499893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4203655
• LogD (pH = 7.4): 0.13659716
• Log P: 1.5504204
• 摩尔折射率: 83.1173 cm^3
• 极化性: 31.593174 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.37
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4