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

• ChemBase编号: 730121
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1onc(n1)COC)CC
• InChI: InChI=1S/C14H21N5O3/c1-4-6-10-7-11(17-16-10)14(20)19(5-2)8-13-15-12(9-21-3)18-22-13/h7H,4-6,8-9H2,1-3H3,(H,16,17)
• InChIKey: MJUWTAFXGHRAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0194846
• LogD (pH = 7.4): 1.0177915
• Log P: 1.0196283
• 摩尔折射率: 82.6962 cm^3
• 极化性: 30.127325 Å^3
• 极化表面积: 97.14 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: 0.52
• LOG S: -1.88
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8