2-[1-butyl-5-(1-cyclopropanecarbonylpiperidin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 367293
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(nn1CCCC)CC(=O)N)C1N(C(=O)C2CC2)CCCC1
• Canonical SMILES: CCCCn1nc(nc1C1CCCCN1C(=O)C1CC1)CC(=O)N
• InChI: InChI=1S/C17H27N5O2/c1-2-3-10-22-16(19-15(20-22)11-14(18)23)13-6-4-5-9-21(13)17(24)12-7-8-12/h12-13H,2-11H2,1H3,(H2,18,23)
• InChIKey: BUOATNJBSSNGDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.783755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5855888
• LogD (pH = 7.4): 1.5855992
• Log P: 1.5855993
• 摩尔折射率: 102.2272 cm^3
• 极化性: 34.791714 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7