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

• ChemBase编号: 452108
• 分子式: C15H14ClN5O2
• 平均质量: 331.75696
• 单一同位素质量: 331.08360239
• SMILES: c1(C(=O)NCc2nc(on2)CC)cc(n2nccc2)ccc1Cl
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C15H14ClN5O2/c1-2-14-19-13(20-23-14)9-17-15(22)11-8-10(4-5-12(11)16)21-7-3-6-18-21/h3-8H,2,9H2,1H3,(H,17,22)
• InChIKey: XLSCGOBXWHJMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4185264
• LogD (pH = 7.4): 2.4185824
• Log P: 2.4185836
• 摩尔折射率: 87.0066 cm^3
• 极化性: 32.33011 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.92
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5