2-[1-cyclohexyl-5-(3-ethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 634286
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)c1c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1c1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C15H22N6O/c1-2-12-11(9-17-19-12)15-18-14(8-13(16)22)20-21(15)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,16,22)(H,17,19)
• InChIKey: WCGGRMZMCKAKDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.130121
• LogD (pH = 7.4): 2.1303804
• Log P: 2.1303837
• 摩尔折射率: 105.9478 cm^3
• 极化性: 32.087074 Å^3
• 极化表面积: 102.48 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.19
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5