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

• ChemBase编号: 412676
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C14H21N5O3/c1-14(2,3)10-6-9(15-16-10)7-19(4)13(20)12-18-17-11(22-12)8-21-5/h6H,7-8H2,1-5H3,(H,15,16)
• InChIKey: DGKLCEIWFPMJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45816866
• LogD (pH = 7.4): 0.45872375
• Log P: 0.45873088
• 摩尔折射率: 82.6981 cm^3
• 极化性: 30.130657 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.93
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6