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

• ChemBase编号: 566901
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C15H24N6O2/c1-15(2,3)11-7-10(16-17-11)8-21(6)14(22)13-19-18-12(23-13)9-20(4)5/h7H,8-9H2,1-6H3,(H,16,17)
• InChIKey: IIJIDJARRPNVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(dimethylamino)methyl]-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): -0.21606827
• LogD (pH = 7.4): 0.50041246
• Log P: 0.5243509
• 摩尔折射率: 89.6737 cm^3
• 极化性: 32.754223 Å^3
• 极化表面积: 91.15 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: 0.72
• LOG S: -2.14
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6