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

• ChemBase编号: 324536
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(C2CN(CCC2)CC)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCN1CCCC(C1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H22N6O/c1-2-19-7-3-4-11(10-19)13-15-6-9-20(13)8-5-12-16-14(21)18-17-12/h6,9,11H,2-5,7-8,10H2,1H3,(H2,16,17,18,21)
• InChIKey: PXNFSZANGNZHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(1-ethylpiperidin-3-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(1-ethylpiperidin-3-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: 8.41564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9395268
• LogD (pH = 7.4): -0.9919253
• Log P: -0.16733833
• 摩尔折射率: 79.977 cm^3
• 极化性: 30.40647 Å^3
• 极化表面积: 74.55 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.28
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5