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

• ChemBase编号: 513030
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(C(=O)N(C)C)cnc2)CCC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H23N7O2/c1-25(2)19(28)16-11-21-12-17(22-16)26-10-6-7-14(13-26)18-23-24-20(29)27(18)15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H,24,29)
• InChIKey: BCIDTVLSGXPHKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6983545
• LogD (pH = 7.4): 1.6960264
• Log P: 1.698385
• 摩尔折射率: 108.4102 cm^3
• 极化性: 40.32366 Å^3
• 极化表面积: 94.03 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: -0.21
• LOG S: -3.2
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4