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

• ChemBase编号: 691213
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H21N5O3/c1-3-23(10-16-19-17(26-22-16)12-5-4-6-12)18(24)14-9-13(20-21-14)15-8-7-11(2)25-15/h7-9,12H,3-6,10H2,1-2H3,(H,20,21)
• InChIKey: OHUFIFITVKBVLS-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-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.659036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.370592
• LogD (pH = 7.4): 2.3482742
• Log P: 2.3708858
• 摩尔折射率: 96.7284 cm^3
• 极化性: 36.39 Å^3
• 极化表面积: 101.05 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: 1
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6