4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-ethyl-2-methylpyrimidine

• ChemBase编号: 565016
• 分子式: C19H19F2N5
• 平均质量: 355.3844664
• 单一同位素质量: 355.16085207
• SMILES: c12c(n[nH]c2CCN(c2nc(ncc2CC)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCc1cnc(nc1N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H19F2N5/c1-3-12-9-22-11(2)23-19(12)26-7-6-17-14(10-26)18(25-24-17)13-4-5-15(20)16(21)8-13/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25)
• InChIKey: BPJHAZPVFVJYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-ethyl-2-methylpyrimidine
• 别名: 3-(3,4-difluorophenyl)-5-(5-ethyl-2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.358435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7501483
• LogD (pH = 7.4): 4.3626285
• Log P: 4.3808084
• 摩尔折射率: 98.5255 cm^3
• 极化性: 36.42827 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3