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

• ChemBase编号: 710646
• 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(n2nccc2)ccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1)n1cccn1)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H19N5O2/c1-12(2)21(11-16-19-13(3)24-20-16)17(23)14-6-4-7-15(10-14)22-9-5-8-18-22/h4-10,12H,11H2,1-3H3
• InChIKey: ZIPNLSQSBHEADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2012339
• LogD (pH = 7.4): 2.2012901
• Log P: 2.201291
• 摩尔折射率: 91.639 cm^3
• 极化性: 34.080257 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 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: -2.34
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5