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

• ChemBase编号: 788120
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(Cc2nc(on2)C(C)C)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)Cc1ccccc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-13(2)17-20-16(21-25-17)12-22(3)18(24)15-9-19-23(11-15)10-14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: ULAQKFAFAIXSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7008972
• LogD (pH = 7.4): 2.7009087
• Log P: 2.700909
• 摩尔折射率: 106.8273 cm^3
• 极化性: 35.184063 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6