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

• ChemBase编号: 692550
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cnc(nc2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-21-11-17(12-22-14)19(27)25-9-7-16(8-10-25)18-23-24-20(28)26(18)13-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,24,28)
• InChIKey: FIFQUJMWSNAYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-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): 2.1467285
• LogD (pH = 7.4): 2.1464183
• Log P: 2.1467512
• 摩尔折射率: 104.6316 cm^3
• 极化性: 39.108795 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: -1.02
• LOG S: -2.4
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4