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

• ChemBase编号: 707677
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-12(2)14-10-15(23(3)21-14)18(24)19-11-16-20-17(25-22-16)9-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,19,24)
• InChIKey: YXJRQJPOODFVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.621878
• LogD (pH = 7.4): 2.6219528
• Log P: 2.6219537
• 摩尔折射率: 106.5089 cm^3
• 极化性: 35.10528 Å^3
• 极化表面积: 85.84 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: 1.42
• LOG S: -2.89
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6