1-(1-methyl-1H-imidazole-2-carbonyl)-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 378373
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(C(=O)N2CC(c3nnc[nH]3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C12H16N6O/c1-17-6-4-13-11(17)12(19)18-5-2-3-9(7-18)10-14-8-15-16-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,15,16)
• InChIKey: KZGNYGGCHPTDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-2-carbonyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-methylimidazole-2-carbonyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.861473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77813965
• LogD (pH = 7.4): -0.7776355
• Log P: -0.7762582
• 摩尔折射率: 71.5124 cm^3
• 极化性: 25.819746 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2