3-[({[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 738638
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1(nc(no1)CNC(=O)Nc1n(ncc1)CC1CCCCC1)C(=O)N
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C15H21N7O3/c16-13(23)14-19-11(21-25-14)8-17-15(24)20-12-6-7-18-22(12)9-10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H2,16,23)(H2,17,20,24)
• InChIKey: VYPOGRUSUUKDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({[2-(cyclohexylmethyl)pyrazol-3-yl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[({[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1399
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7889416
• LogD (pH = 7.4): 0.78895634
• Log P: 0.7890087
• 摩尔折射率: 101.6911 cm^3
• 极化性: 32.962795 Å^3
• 极化表面积: 140.96 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: 3
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 140.96 Å^2
• 可自由旋转的化学键: 6