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

• ChemBase编号: 444015
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H18N6O3/c1-21-7-3-4-12(21)10-8-11(19-18-10)15(22)16-6-5-14-17-13(9-23-2)20-24-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: ZRPWVGVUTKLYBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5342168
• LogD (pH = 7.4): 0.52985996
• Log P: 0.53428394
• 摩尔折射率: 88.2281 cm^3
• 极化性: 33.19815 Å^3
• 极化表面积: 110.86 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: 2
• Log P: -0.82
• LOG S: -2.22
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 7