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

• ChemBase编号: 715974
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1noc(n1)CCOC)C
• InChI: InChI=1S/C14H21N5O3/c1-4-6-19-9-11(10(2)17-19)14(20)15-8-12-16-13(22-18-12)5-7-21-3/h9H,4-8H2,1-3H3,(H,15,20)
• InChIKey: FNQTZWTUVVFVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.090485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55864567
• LogD (pH = 7.4): 0.5587785
• Log P: 0.558781
• 摩尔折射率: 93.1335 cm^3
• 极化性: 29.978077 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.83
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8