4-[5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 562625
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(noc1CNCCn1nccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCCn1cccn1
• InChI: InChI=1S/C15H15N5O3/c21-15(22)12-4-2-11(3-5-12)14-18-13(23-19-14)10-16-7-9-20-8-1-6-17-20/h1-6,8,16H,7,9-10H2,(H,21,22)
• InChIKey: NWDKWOPQXCIYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({[2-(pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7268562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.010663
• LogD (pH = 7.4): -1.5184102
• Log P: -1.0123973
• 摩尔折射率: 104.9088 cm^3
• 极化性: 31.45615 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7