5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 536180
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NCCn1cccn1
• InChI: InChI=1S/C17H16N6O2/c24-17(18-7-9-23-8-3-6-20-23)15-10-13(25-21-15)11-22-12-19-14-4-1-2-5-16(14)22/h1-6,8,10,12H,7,9,11H2,(H,18,24)
• InChIKey: WEYULWQAIQZAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.311402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8992522
• LogD (pH = 7.4): 1.1763116
• Log P: 1.1819474
• 摩尔折射率: 102.3928 cm^3
• 极化性: 34.921158 Å^3
• 极化表面积: 90.77 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.37
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6