1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 826529
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(n2nnc(c2)COC)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H24N6O2/c1-4-14-11(2)15(19-18-14)16(23)21-7-5-13(6-8-21)22-9-12(10-24-3)17-20-22/h9,13H,4-8,10H2,1-3H3,(H,18,19)
• InChIKey: HIGSBYQYCFBOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• Acid pKa: 11.711671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6547513
• LogD (pH = 7.4): 0.654844
• Log P: 0.6548661
• 摩尔折射率: 102.5806 cm^3
• 极化性: 33.781544 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.49
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5