N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 713754
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H21N5O2/c1-5-12-16-13(21-18-12)6-7-15-14(20)11-8-10(9(2)3)17-19(11)4/h8-9H,5-7H2,1-4H3,(H,15,20)
• InChIKey: NMCXJANXPTXFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.427602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6555098
• LogD (pH = 7.4): 1.6555856
• Log P: 1.6555866
• 摩尔折射率: 91.1133 cm^3
• 极化性: 29.240574 Å^3
• 极化表面积: 85.84 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: 0.34
• LOG S: -2.92
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6