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

• ChemBase编号: 375902
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(noc1CCNC(=O)c1ccc(c2n[nH]cc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-20(16-8-6-14(7-9-16)17-10-13-22-24-17)21-12-11-18-23-19(25-27-18)15-4-2-1-3-5-15/h1-10,13H,11-12H2,(H,21,26)(H,22,24)
• InChIKey: PRRDRFHUYFPHIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5963008
• LogD (pH = 7.4): 3.5964482
• Log P: 3.59645
• 摩尔折射率: 113.1509 cm^3
• 极化性: 39.579605 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 3.13
• LOG S: -4.49
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6