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

• ChemBase编号: 578663
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ncc(nc2)O)CC1)c1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c25-15-11-19-14(10-20-15)17(26)23-8-6-12(7-9-23)16-21-22-18(27)24(16)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,20,25)(H,22,27)
• InChIKey: KCTYNVLGRXUTFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.362037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1308116
• LogD (pH = 7.4): 1.1263651
• Log P: 1.1308684
• 摩尔折射率: 96.1165 cm^3
• 极化性: 36.149944 Å^3
• 极化表面积: 111.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.13
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3