5-{[5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}-1H-1,2,4-triazole

• ChemBase编号: 522233
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(Sc2ncn[nH]2)cc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C17H20N6OS/c1-2-11(3-1)16-13-9-23(7-6-14(13)20-21-16)8-12-4-5-15(24-12)25-17-18-10-19-22-17/h4-5,10-11H,1-3,6-9H2,(H,20,21)(H,18,19,22)
• InChIKey: AKPOWNAELOYYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{[5-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}-2H-1,2,4-triazole
• 别名: 3-cyclobutyl-5-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 7.168888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3569362
• LogD (pH = 7.4): 2.0197072
• Log P: 2.147831
• 摩尔折射率: 99.453 cm^3
• 极化性: 36.845413 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.23
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5