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

• ChemBase编号: 670280
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ncc(nc2)O)CC1)Cc1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c26-16-11-20-15(10-21-16)18(27)24-8-6-14(7-9-24)17-22-23-19(28)25(17)12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,21,26)(H,23,28)
• InChIKey: MJCPMWMUTQKORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.632674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1973518
• LogD (pH = 7.4): 1.1949053
• Log P: 1.197383
• 摩尔折射率: 100.9515 cm^3
• 极化性: 37.994175 Å^3
• 极化表面积: 111.02 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: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.25
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4