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

• ChemBase编号: 677970
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2nccnc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnccn2)nn(c1=O)C
• InChI: InChI=1S/C16H22N6O2/c1-3-22-14(19-20(2)16(22)24)10-12-4-8-21(9-5-12)15(23)13-11-17-6-7-18-13/h6-7,11-12H,3-5,8-10H2,1-2H3
• InChIKey: DOELBFHLSMATAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04889702
• LogD (pH = 7.4): -0.04889678
• Log P: -0.048896775
• 摩尔折射率: 88.2649 cm^3
• 极化性: 33.313698 Å^3
• 极化表面积: 82.0 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: 0
• Log P: -2.07
• LOG S: -1.15
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4