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

• ChemBase编号: 824321
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CCNC(=O)C(n1nccc1)CC)Cc1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-2-15(23-12-6-10-20-23)18(24)19-11-9-17-21-16(22-25-17)13-14-7-4-3-5-8-14/h3-8,10,12,15H,2,9,11,13H2,1H3,(H,19,24)
• InChIKey: YQBKPKHELQIKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6071825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5229418
• LogD (pH = 7.4): 2.5230448
• Log P: 2.5230463
• 摩尔折射率: 105.3842 cm^3
• 极化性: 35.46739 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8