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

• ChemBase编号: 613228
• 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(no2)CC)CC)c(n(nc1)CC)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1cnn(c1C)CC)CC
• InChI: InChI=1S/C14H21N5O2/c1-5-12-16-13(21-17-12)9-18(6-2)14(20)11-8-15-19(7-3)10(11)4/h8H,5-7,9H2,1-4H3
• InChIKey: IMNNIHHFDLBJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-diethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: N,1-diethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-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): 1.2944554
• LogD (pH = 7.4): 1.2944989
• Log P: 1.2944995
• 摩尔折射率: 92.2871 cm^3
• 极化性: 29.240286 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