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

• ChemBase编号: 620760
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C15H23N5O2/c1-6-7-12-18-19-13(22-12)14(21)20(5)9-10-8-11(17-16-10)15(2,3)4/h8H,6-7,9H2,1-5H3,(H,16,17)
• InChIKey: VPLQAPWRZRHTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7773948
• LogD (pH = 7.4): 1.7779498
• Log P: 1.777957
• 摩尔折射率: 85.4726 cm^3
• 极化性: 31.152853 Å^3
• 极化表面积: 87.91 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: 1.8
• LOG S: -2.96
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6