3-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 574894
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(nccn2)N(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C15H23N7O/c1-4-22-12(18-19-15(22)23)11-5-9-21(10-6-11)14-13(20(2)3)16-7-8-17-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,23)
• InChIKey: DGQCGUYUVPYCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2593863
• LogD (pH = 7.4): 1.2596663
• Log P: 1.2599857
• 摩尔折射率: 89.7775 cm^3
• 极化性: 32.72813 Å^3
• 极化表面积: 76.96 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.91
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4