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

• ChemBase编号: 653411
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(CC(=O)N(Cc2nnc(o2)CC)C(C)C)c([nH]nc1C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cc1c(C)n[nH]c1C)C(C)C
• InChI: InChI=1S/C15H23N5O2/c1-6-13-18-19-14(22-13)8-20(9(2)3)15(21)7-12-10(4)16-17-11(12)5/h9H,6-8H2,1-5H3,(H,16,17)
• InChIKey: CCVYRJKYZQBUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25950354
• LogD (pH = 7.4): 0.26254305
• Log P: 0.26258194
• 摩尔折射率: 85.51 cm^3
• 极化性: 31.270908 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.18
• LOG S: -2.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6