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

• ChemBase编号: 634815
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H21N5O3/c1-22-9-13-18-12(20-23-13)8-16-15(21)11-7-17-19-14(11)10-5-3-2-4-6-10/h7,10H,2-6,8-9H2,1H3,(H,16,21)(H,17,19)
• InChIKey: FQOZGNAXDOHHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.296099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4652175
• LogD (pH = 7.4): 1.4647874
• Log P: 1.4653355
• 摩尔折射率: 85.1477 cm^3
• 极化性: 31.24201 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6