3-{2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 496884
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: [nH]1c(=O)[nH]nc1CCn1c(ncc1)c1ccncc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1ccncc1
• InChI: InChI=1S/C12H12N6O/c19-12-15-10(16-17-12)3-7-18-8-6-14-11(18)9-1-4-13-5-2-9/h1-2,4-6,8H,3,7H2,(H2,15,16,17,19)
• InChIKey: SEADMHYTTWWFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(pyridin-4-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-(2-pyridin-4-yl-1H-imidazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.562352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31229243
• LogD (pH = 7.4): 0.21858162
• Log P: 0.26403302
• 摩尔折射率: 78.1601 cm^3
• 极化性: 26.158886 Å^3
• 极化表面积: 84.2 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: 4
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.35
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4