1-methyl-4-phenyl-3-[1-(pyrazin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 712950
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2nccnc2)CC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20N6O/c1-22-18(25)24(15-5-3-2-4-6-15)17(21-22)14-7-11-23(12-8-14)16-13-19-9-10-20-16/h2-6,9-10,13-14H,7-8,11-12H2,1H3
• InChIKey: TYSLYIZZWMVKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(pyrazin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(pyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-(1-pyrazin-2-ylpiperidin-4-yl)-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): 2.0821974
• LogD (pH = 7.4): 2.0823095
• Log P: 2.082311
• 摩尔折射率: 94.9611 cm^3
• 极化性: 35.60774 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3