1-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 590160
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c1(n(cnn1)C(C)C)C(n1nnc(c1)c1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CC(c1nncn1C(C)C)n1nnc(c1)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H18N8O/c1-10(2)23-9-18-21-16(23)11(3)24-8-13(20-22-24)15-5-4-14(25-15)12-6-7-17-19-12/h4-11H,1-3H3,(H,17,19)
• InChIKey: GDTSHKKDVSTOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazole
• 别名: 1-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 13.073161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6550682
• LogD (pH = 7.4): 1.6553499
• Log P: 1.6553544
• 摩尔折射率: 104.4712 cm^3
• 极化性: 36.438694 Å^3
• 极化表面积: 103.24 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: 1.66
• LOG S: -3.08
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 5