N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 758515
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H22N6O2/c1-3-24(11-16-19-17(26-22-16)12-6-4-7-12)18(25)14-10-13(20-21-14)15-8-5-9-23(15)2/h5,8-10,12H,3-4,6-7,11H2,1-2H3,(H,20,21)
• InChIKey: JBSGFVFIYIXDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.340304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2938092
• LogD (pH = 7.4): 2.289066
• Log P: 2.2938807
• 摩尔折射率: 98.7208 cm^3
• 极化性: 37.18772 Å^3
• 极化表面积: 92.84 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: 1
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6