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

• ChemBase编号: 644698
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H24N6O2/c1-3-24-12-15(23)21-9-5-13(6-10-21)16-19-18-14(20(16)2)11-22-8-4-7-17-22/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: KQCPJTBDZMFMHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6375188
• LogD (pH = 7.4): -0.63723254
• Log P: -0.63722885
• 摩尔折射率: 102.6089 cm^3
• 极化性: 33.98652 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: 0.11
• LOG S: -3.03
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6