5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 851725
• 分子式: C18H17F2N5S
• 平均质量: 373.4228864
• 单一同位素质量: 373.11727301
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SC)c1cc(c(cc1)F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5S/c1-26-18-21-7-11(8-22-18)9-25-5-4-16-13(10-25)17(24-23-16)12-2-3-14(19)15(20)6-12/h2-3,6-8H,4-5,9-10H2,1H3,(H,23,24)
• InChIKey: MIQSYHFEUDRQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 3-(3,4-difluorophenyl)-5-{[2-(methylthio)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.364466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4640875
• LogD (pH = 7.4): 3.0663815
• Log P: 3.3764603
• 摩尔折射率: 100.7644 cm^3
• 极化性: 38.200806 Å^3
• 极化表面积: 57.7 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: 3.02
• LOG S: -4.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3