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

• ChemBase编号: 600863
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ncc(nc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H22N6O2/c1-4-22-14(19-20(3)16(22)24)12-5-7-21(8-6-12)15(23)13-10-17-11(2)9-18-13/h9-10,12H,4-8H2,1-3H3
• InChIKey: CREPXDLNVPHGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(5-methylpyrazin-2-yl)carbonyl]piperidin-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): -0.106129564
• LogD (pH = 7.4): -0.106128104
• Log P: -0.10612809
• 摩尔折射率: 88.2813 cm^3
• 极化性: 33.240654 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: -1.88
• LOG S: -1.31
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3