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

• ChemBase编号: 598290
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: n1(c2c(cn1)C(NC(=O)CN1C(=O)CCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CN1CCCC1=O
• InChI: InChI=1S/C19H20F2N4O2/c20-12-7-13(21)9-14(8-12)25-17-4-1-3-16(15(17)10-22-25)23-18(26)11-24-6-2-5-19(24)27/h7-10,16H,1-6,11H2,(H,23,26)
• InChIKey: XDAKZCXEHJZQSQ-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-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.494862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3872851
• LogD (pH = 7.4): 1.3873615
• Log P: 1.3873656
• 摩尔折射率: 95.5785 cm^3
• 极化性: 36.123226 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4