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

• ChemBase编号: 453397
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-9(2)11-8-12(20(4)18-11)14(21)16-10(3)15-17-13(19-23-15)6-7-22-5/h8-10H,6-7H2,1-5H3,(H,16,21)
• InChIKey: UUWRECVUGYBSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3014672
• LogD (pH = 7.4): 1.3015417
• Log P: 1.3015428
• 摩尔折射率: 97.4337 cm^3
• 极化性: 31.80409 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7