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

• ChemBase编号: 833977
• 分子式: C20H18F2N4O2
• 平均质量: 384.3793264
• 单一同位素质量: 384.13978228
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1c(=O)cccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cn1ccccc1=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H18F2N4O2/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/h1-2,6-11,17H,3-5,12H2,(H,24,27)
• InChIKey: IZUUWGGISMFUEG-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-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.491883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9837563
• LogD (pH = 7.4): 1.9838327
• Log P: 1.9838368
• 摩尔折射率: 101.3659 cm^3
• 极化性: 37.452473 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4