1-{furo[3,2-c]pyridin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 714356
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(C(=O)N2CCN(c3c4c(occ4)ccn3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1nc[nH]n1)N1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C14H14N6O2/c21-14(12-16-9-17-18-12)20-6-4-19(5-7-20)13-10-2-8-22-11(10)1-3-15-13/h1-3,8-9H,4-7H2,(H,16,17,18)
• InChIKey: FJZJDNGEHDFKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{furo[3,2-c]pyridin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{furo[3,2-c]pyridin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]furo[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.22682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80710644
• LogD (pH = 7.4): 0.9831688
• Log P: 1.0464178
• 摩尔折射率: 80.9985 cm^3
• 极化性: 29.994308 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.31
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2