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

• ChemBase编号: 863337
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)COCC)CCC1)C
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H24N6O2/c1-3-24-11-15(23)22-7-4-5-13(9-22)16-19-18-14(20(16)2)10-21-8-6-17-12-21/h6,8,12-13H,3-5,7,9-11H2,1-2H3
• InChIKey: IRNNDPDFAAHOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(ethoxyacetyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.817884
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3294464
• LogD (pH = 7.4): -0.8646848
• Log P: -0.8039754
• 摩尔折射率: 91.403 cm^3
• 极化性: 33.9925 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.75
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6