2-[5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]benzonitrile

• ChemBase编号: 771682
• 分子式: C19H15N7O
• 平均质量: 357.3687
• 单一同位素质量: 357.13380814
• SMILES: c1(n2c(nn1)CCC2)Cn1nnc(c2oc(cc2)c2c(C#N)cccc2)c1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nnn(c1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C19H15N7O/c20-10-13-4-1-2-5-14(13)16-7-8-17(27-16)15-11-25(24-21-15)12-19-23-22-18-6-3-9-26(18)19/h1-2,4-5,7-8,11H,3,6,9,12H2
• InChIKey: DELXXZYMJDGXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazol-4-yl)furan-2-yl]benzonitrile
• 别名: 2-{5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-furyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.828427
• LogD (pH = 7.4): 1.8293252
• Log P: 1.8293366
• 摩尔折射率: 110.5521 cm^3
• 极化性: 38.80478 Å^3
• 极化表面积: 98.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.41
• 极化表面积: 98.35 Å^2
• 可自由旋转的化学键: 4