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

• ChemBase编号: 493857
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1CNC(=O)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-19(17-9-4-6-15(12-17)14-25-11-5-10-22-25)21-13-18-23-20(27-24-18)16-7-2-1-3-8-16/h1-12H,13-14H2,(H,21,26)
• InChIKey: ZLCTXWBMDYNQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 123.3901 cm^3
• 极化性: 38.144627 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.483601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.122907
• LogD (pH = 7.4): 3.1230285
• Log P: 3.1230302