5-(2,1,3-benzoxadiazol-4-ylmethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 454886
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c2c(non2)ccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cccc2c1non2
• InChI: InChI=1S/C14H13N5O3/c20-14(21)12-4-10-11(16-7-15-10)6-19(12)5-8-2-1-3-9-13(8)18-22-17-9/h1-3,7,12H,4-6H2,(H,15,16)(H,20,21)
• InChIKey: UJZVBISYDWRVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.592298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1330395
• LogD (pH = 7.4): -2.011872
• Log P: -1.9122517
• 摩尔折射率: 76.6841 cm^3
• 极化性: 29.929398 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.14
• LOG S: -4.88
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3