N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 734276
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1C)CN(C(=O)c1cc(Cn2nccc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)Cn1cccn1)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-21(12-16-19-13(2)24-20-16)17(23)15-7-4-6-14(10-15)11-22-9-5-8-18-22/h4-10H,3,11-12H2,1-2H3
• InChIKey: PUUALMUZXPTLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8649383
• LogD (pH = 7.4): 1.86506
• Log P: 1.8650615
• 摩尔折射率: 102.3745 cm^3
• 极化性: 33.341835 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: 0.83
• LOG S: -2.28
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6