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

• ChemBase编号: 849375
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cnccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C20H18F2N4O/c21-14-8-15(22)10-16(9-14)26-19-5-1-4-18(17(19)12-24-26)25-20(27)7-13-3-2-6-23-11-13/h2-3,6,8-12,18H,1,4-5,7H2,(H,25,27)
• InChIKey: UUBCHPYXMLZNMI-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.767104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5775146
• LogD (pH = 7.4): 2.657489
• Log P: 2.6586373
• 摩尔折射率: 97.548 cm^3
• 极化性: 36.895264 Å^3
• 极化表面积: 59.81 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: 2.57
• LOG S: -5.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4