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

• ChemBase编号: 416827
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1c(oc(n1)CNC(=O)c1cc(n2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H15N5O2/c25-18(15-8-4-9-16(12-15)24-11-5-10-21-24)20-13-17-22-23-19(26-17)14-6-2-1-3-7-14/h1-12H,13H2,(H,20,25)
• InChIKey: BRNZBBFLLSVDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.713045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.937173
• LogD (pH = 7.4): 1.9372295
• Log P: 1.9372302
• 摩尔折射率: 108.3616 cm^3
• 极化性: 37.05827 Å^3

Provided by Chembridge

• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.26