N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 439050
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1nnc(o1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1nnc(o1)C)C
• InChI: InChI=1S/C13H19N5O2/c1-5-6-18-9(3)11(8(2)17-18)7-14-12(19)13-16-15-10(4)20-13/h5-7H2,1-4H3,(H,14,19)
• InChIKey: QVUBEIZTGWBHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.92005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10972747
• LogD (pH = 7.4): -0.10782948
• Log P: -0.107793465
• 摩尔折射率: 87.4064 cm^3
• 极化性: 27.343613 Å^3
• 极化表面积: 85.84 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: 0.92
• LOG S: -2.01
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5