2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 471535
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H22N6O2/c1-10-8-12(16)21(19-10)9-14(22)17-7-6-13-18-15(23-20-13)11-4-2-3-5-11/h8,11H,2-7,9,16H2,1H3,(H,17,22)
• InChIKey: IUXVVLAPVSCUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.65561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6270429
• LogD (pH = 7.4): 0.6495954
• Log P: 0.6498906
• 摩尔折射率: 96.7908 cm^3
• 极化性: 31.78956 Å^3
• 极化表面积: 111.86 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: 2
• Log P: 0.25
• LOG S: -3.04
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 6