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: 546266
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(C(=O)N)cnc2)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c19-16(26)14-9-20-10-15(21-14)24-8-4-5-12(11-24)17-22-23-18(27)25(17)13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,26)(H,23,27)
• InChIKey: WEEUPVDBKZXDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(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: 9.629694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2510023
• LogD (pH = 7.4): 1.2486749
• Log P: 1.2510328
• 摩尔折射率: 98.6168 cm^3
• 极化性: 36.65785 Å^3
• 极化表面积: 116.81 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: 2
• Log P: 0.56
• LOG S: -2.34
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 4