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

• ChemBase编号: 475797
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncc[nH]2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H22N6O/c25-18-22-21-17(24(18)12-14-4-2-1-3-5-14)15-6-10-23(11-7-15)13-16-19-8-9-20-16/h1-5,8-9,15H,6-7,10-13H2,(H,19,20)(H,22,25)
• InChIKey: MWMDJSHEZYMQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.49629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.015263695
• LogD (pH = 7.4): 1.3508319
• Log P: 1.5540861
• 摩尔折射率: 95.2956 cm^3
• 极化性: 36.45048 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: 0.14
• LOG S: -3.1
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5