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

• ChemBase编号: 861696
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1noc(n1)C)CC
• InChI: InChI=1S/C14H21N5O2/c1-5-7-19-10(3)12(8-15-19)14(20)18(6-2)9-13-16-11(4)21-17-13/h8H,5-7,9H2,1-4H3
• InChIKey: QKXFSCPGSWDXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N-ethyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.1386948
• LogD (pH = 7.4): 1.138738
• Log P: 1.1387385
• 摩尔折射率: 92.1842 cm^3
• 极化性: 29.24089 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: 0.9
• LOG S: -2.1
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6