1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,2-dione

• ChemBase编号: 755787
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)C(=O)C)CCC1)C
• Canonical SMILES: CC(=O)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C15H20N6O2/c1-11(22)15(23)21-6-3-4-12(8-21)14-18-17-13(19(14)2)9-20-7-5-16-10-20/h5,7,10,12H,3-4,6,8-9H2,1-2H3
• InChIKey: MAQAQDQSAGIMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,2-dione
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,2-dione
• 别名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 18.75645
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2229131
• LogD (pH = 7.4): -0.7581516
• Log P: -0.6974422
• 摩尔折射率: 85.547 cm^3
• 极化性: 31.551886 Å^3
• 极化表面积: 85.91 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: -1.71
• LOG S: -1.36
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4