2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 569701
• 分子式: C14H10N6O2
• 平均质量: 294.2682
• 单一同位素质量: 294.08652359
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=c1n(ncn2c1ccc2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C14H10N6O2/c21-14-11-4-2-6-19(11)9-16-20(14)8-12-17-18-13(22-12)10-3-1-5-15-7-10/h1-7,9H,8H2
• InChIKey: IZCQUOMLCJZRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4889012
• LogD (pH = 7.4): -0.48429042
• Log P: -0.48423126
• 摩尔折射率: 88.0118 cm^3
• 极化性: 28.695765 Å^3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.84
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 3