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

• ChemBase编号: 437660
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)CN1C(=O)CCCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CN1CCCCC1=O
• InChI: InChI=1S/C20H22F2N4O2/c21-13-8-14(22)10-15(9-13)26-18-5-3-4-17(16(18)11-23-26)24-19(27)12-25-7-2-1-6-20(25)28/h8-11,17H,1-7,12H2,(H,24,27)
• InChIKey: WZHYDEYPAQDOKO-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-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.565162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8318537
• LogD (pH = 7.4): 1.8319306
• Log P: 1.8319342
• 摩尔折射率: 100.1795 cm^3
• 极化性: 37.950123 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: 2.87
• LOG S: -4.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4