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

• ChemBase编号: 573665
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H23N5O2/c1-2-6-12-9-13(20-19-12)16(22)17-10-14-18-15(21-23-14)11-7-4-3-5-8-11/h9,11H,2-8,10H2,1H3,(H,17,22)(H,19,20)
• InChIKey: RMJSSNANQDDIRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.639595
• LogD (pH = 7.4): 2.6380243
• Log P: 2.639742
• 摩尔折射率: 87.7997 cm^3
• 极化性: 32.263145 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6