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

• ChemBase编号: 857443
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CNCc1ncc(nc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1cnc(cn1)CNCc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15N5O3/c1-10-6-19-13(8-18-10)7-17-9-14-20-15(21-24-14)11-2-4-12(5-3-11)16(22)23/h2-6,8,17H,7,9H2,1H3,(H,22,23)
• InChIKey: VOHLFJAEECTFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7147436
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.98821676
• LogD (pH = 7.4): -2.282825
• Log P: -0.8197686
• 摩尔折射率: 96.2845 cm^3
• 极化性: 32.849342 Å^3
• 极化表面积: 114.03 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: 8
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.25
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6