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

• ChemBase编号: 579246
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1C)CN(C(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C16H17N5O2/c1-12-18-15(23-19-12)11-20(2)16(22)14-6-3-5-13(9-14)10-21-8-4-7-17-21/h3-9H,10-11H2,1-2H3
• InChIKey: UACVHETXENNPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-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): 1.5151542
• LogD (pH = 7.4): 1.5152758
• Log P: 1.5152774
• 摩尔折射率: 97.6259 cm^3
• 极化性: 31.508001 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: -0.31
• LOG S: -2.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5