2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

• ChemBase编号: 362637
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(=O)N)Cn1cccn1
• InChI: InChI=1S/C15H23N7O/c1-2-22-14(11-21-7-3-6-17-21)18-19-15(22)12-4-8-20(9-5-12)10-13(16)23/h3,6-7,12H,2,4-5,8-11H2,1H3,(H2,16,23)
• InChIKey: LJCLGKZFAHUDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.4899845
• LogD (pH = 7.4): -1.153348
• Log P: -1.018961
• 摩尔折射率: 99.7911 cm^3
• 极化性: 32.88359 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.604664
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.45
• LOG S: -2.44
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1