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

• ChemBase编号: 574286
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1nnc(o1)CC)C
• InChI: InChI=1S/C14H21N5O2/c1-5-7-19-10(3)11(8-15-19)14(20)18(4)9-13-17-16-12(6-2)21-13/h8H,5-7,9H2,1-4H3
• InChIKey: MTBKKKFDSBQPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,5-dimethyl-1-propyl-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): 0.38062593
• LogD (pH = 7.4): 0.3806693
• Log P: 0.38066983
• 摩尔折射率: 92.1883 cm^3
• 极化性: 29.240568 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.55
• LOG S: -1.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6