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

• ChemBase编号: 394552
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H23N5O3/c1-23-10-13-19-14(24-21-13)7-8-17-16(22)12-9-18-20-15(12)11-5-3-2-4-6-11/h9,11H,2-8,10H2,1H3,(H,17,22)(H,18,20)
• InChIKey: BMOZPQXIXMHXRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.338998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6559982
• LogD (pH = 7.4): 1.6556191
• Log P: 1.6561158
• 摩尔折射率: 89.8471 cm^3
• 极化性: 33.069374 Å^3
• 极化表面积: 105.93 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: 1.6
• LOG S: -3.0
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7