6-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 468559
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2nc(C(=O)N)cnc2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H21N7O2/c1-24-19(28)26(14-5-3-2-4-6-14)18(23-24)13-7-9-25(10-8-13)16-12-21-11-15(22-16)17(20)27/h2-6,11-13H,7-10H2,1H3,(H2,20,27)
• InChIKey: VSBSBRCUZPATJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3188007
• LogD (pH = 7.4): 1.3188021
• Log P: 1.3188015
• 摩尔折射率: 103.6675 cm^3
• 极化性: 38.490322 Å^3
• 极化表面积: 108.02 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.52
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 4