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

• ChemBase编号: 622850
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ncc[nH]2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H22N6O/c1-2-20-13(17-18-14(20)21)9-11-3-7-19(8-4-11)10-12-15-5-6-16-12/h5-6,11H,2-4,7-10H2,1H3,(H,15,16)(H,18,21)
• InChIKey: ZSWBJIWEOLRGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.514538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2765452
• LogD (pH = 7.4): 0.12412408
• Log P: 0.37502247
• 摩尔折射率: 80.0067 cm^3
• 极化性: 30.56003 Å^3
• 极化表面积: 76.62 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: -0.83
• LOG S: -1.92
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5