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

• ChemBase编号: 845657
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(16-12-22-24-19(16)15-9-5-2-6-10-15)21-13-18-23-17(25-27-18)11-14-7-3-1-4-8-14/h1,3-4,7-8,12,15H,2,5-6,9-11,13H2,(H,21,26)(H,22,24)
• InChIKey: VUKDZDFITQXNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.29342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5009046
• LogD (pH = 7.4): 3.500471
• Log P: 3.5010226
• 摩尔折射率: 103.4162 cm^3
• 极化性: 38.13374 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: 3.37
• LOG S: -4.74
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6