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

• ChemBase编号: 852468
• 分子式: C18H18FN5S
• 平均质量: 355.4324232
• 单一同位素质量: 355.12669482
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SC)c1cc(F)ccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C18H18FN5S/c1-25-18-20-8-12(9-21-18)10-24-6-5-16-15(11-24)17(23-22-16)13-3-2-4-14(19)7-13/h2-4,7-9H,5-6,10-11H2,1H3,(H,22,23)
• InChIKey: AWSGJNUEHCQMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 3-(3-fluorophenyl)-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: 14.334186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3080748
• LogD (pH = 7.4): 2.9165626
• Log P: 3.2337582
• 摩尔折射率: 100.548 cm^3
• 极化性: 38.532375 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: 2.93
• LOG S: -4.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3