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

• ChemBase编号: 619167
• 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(Cc2nc[nH]c2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O/c25-18-22-21-17(24(18)11-14-4-2-1-3-5-14)15-6-8-23(9-7-15)12-16-10-19-13-20-16/h1-5,10,13,15H,6-9,11-12H2,(H,19,20)(H,22,25)
• InChIKey: VZAPBBHHHVCUPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.498832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4167258
• LogD (pH = 7.4): 1.1208086
• Log P: 1.5623915
• 摩尔折射率: 95.4464 cm^3
• 极化性: 36.449696 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: -0.36
• LOG S: -2.67
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5