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

• ChemBase编号: 821616
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(c(nn(c1C)C)C)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C12H17N5O2/c1-7-11(8(2)17(5)15-7)12(18)16(4)6-10-14-13-9(3)19-10/h6H2,1-5H3
• InChIKey: PVKIAWOYQJVQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0683123
• LogD (pH = 7.4): -1.0678324
• Log P: -1.0678262
• 摩尔折射率: 82.8803 cm^3
• 极化性: 25.511992 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -1.94
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3