5-[(5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}furan-2-yl)sulfanyl]-1H-1,2,4-triazole

• ChemBase编号: 859241
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: c1(nn2c(c1)CN(Cc1oc(Sc3ncn[nH]3)cc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc(o1)Sc1ncn[nH]1)N1CCCC1
• InChI: InChI=1S/C18H21N7O2S/c26-17(24-5-1-2-6-24)15-9-13-10-23(7-8-25(13)22-15)11-14-3-4-16(27-14)28-18-19-12-20-21-18/h3-4,9,12H,1-2,5-8,10-11H2,(H,19,20,21)
• InChIKey: CRKWARDCQQFZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}furan-2-yl)sulfanyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}furan-2-yl)sulfanyl]-2H-1,2,4-triazole
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 6.94352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4389409
• LogD (pH = 7.4): 0.9842532
• Log P: 1.5452936
• 摩尔折射率: 118.7291 cm^3
• 极化性: 39.81916 Å^3
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.24
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 5