4-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 766456
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12n(c(cn1)CNCc1nc(no1)c1ccc(C(=O)O)cc1)cccc2C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H17N5O3/c1-12-3-2-8-24-15(10-21-18(12)24)9-20-11-16-22-17(23-27-16)13-4-6-14(7-5-13)19(25)26/h2-8,10,20H,9,11H2,1H3,(H,25,26)
• InChIKey: ZJPVDAFNZNCILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-[5-({[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7143245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5617473
• LogD (pH = 7.4): 0.0719575
• Log P: 0.6763505
• 摩尔折射率: 111.3261 cm^3
• 极化性: 37.578472 Å^3
• 极化表面积: 105.55 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: 2
• Log P: 3.59
• LOG S: -4.92
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 6