3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 749836
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCc1nncn1C
• InChI: InChI=1S/C14H19N7O/c1-19-11-17-18-12(19)3-4-13(22)20-7-9-21(10-8-20)14-15-5-2-6-16-14/h2,5-6,11H,3-4,7-10H2,1H3
• InChIKey: RRXAJYQTWUVQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8024408
• LogD (pH = 7.4): -0.8001763
• Log P: -0.80014735
• 摩尔折射率: 84.2342 cm^3
• 极化性: 30.393555 Å^3
• 极化表面积: 80.04 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: -0.15
• LOG S: -2.58
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4