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

• ChemBase编号: 723179
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nccnc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18(16-12-20-8-9-21-16)24-10-6-15(7-11-24)17-22-23-19(27)25(17)13-14-4-2-1-3-5-14/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,23,27)
• InChIKey: FNXFSPMFGVDREM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9064866
• LogD (pH = 7.4): 0.90617126
• Log P: 0.90649086
• 摩尔折射率: 98.6571 cm^3
• 极化性: 37.3492 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.43
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4