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

• ChemBase编号: 640526
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2nc[nH]c2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C13H20N6O/c1-2-19-12(16-17-13(19)20)10-3-5-18(6-4-10)8-11-7-14-9-15-11/h7,9-10H,2-6,8H2,1H3,(H,14,15)(H,17,20)
• InChIKey: SUGBMDJRGYITSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7843915
• LogD (pH = 7.4): -0.24684307
• Log P: 0.19472641
• 摩尔折射率: 75.5824 cm^3
• 极化性: 28.724329 Å^3
• 极化表面积: 76.62 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: -1.6
• LOG S: -1.16
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4