5-[(5-{[3-(butan-2-yl)-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: 447445
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(Sc2ncn[nH]2)cc1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1ccc(o1)Sc1ncn[nH]1)C
• InChI: InChI=1S/C17H22N6OS/c1-3-11(2)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,3,6-9H2,1-2H3,(H,20,21)(H,18,19,22)
• InChIKey: SNUCHSLCQPJFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-{[3-(butan-2-yl)-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-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)sulfanyl]-2H-1,2,4-triazole
• 别名: 3-sec-butyl-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: 7.1764784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8034804
• LogD (pH = 7.4): 2.4799414
• Log P: 2.6046982
• 摩尔折射率: 101.2552 cm^3
• 极化性: 37.56628 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.63
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6