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

• ChemBase编号: 373035
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)9-14-10-15(23(3)22-14)17(24)19-11-16-20-21-18(25-16)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,19,24)
• InChIKey: GQOBYLKUJWNSIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7626798
• LogD (pH = 7.4): 1.7627655
• Log P: 1.7627667
• 摩尔折射率: 117.1488 cm^3
• 极化性: 35.856163 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: 1.64
• LOG S: -3.07
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6