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

• ChemBase编号: 433602
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-22(17(23)14-9-13(19-20-14)11-7-8-11)10-15-18-16(24-21-15)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,20)
• InChIKey: BIHUJYLVAGFNOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.683277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.388625
• LogD (pH = 7.4): 2.386548
• Log P: 2.3887417
• 摩尔折射率: 100.3264 cm^3
• 极化性: 33.376232 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.0
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5