2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyphenoxy)propanoic acid

• ChemBase编号: 469993
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(OC(C(=O)O)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N3O4/c1-11(17(21)22)24-16-12(4-3-5-15(16)23-2)8-20-7-6-13-14(9-20)19-10-18-13/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: BYTQRNMAWZLUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyphenoxy)propanoic acid
• IUPAC传统名: 2-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyphenoxy)propanoic acid
• 别名: 2-[2-methoxy-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1396887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3506106
• LogD (pH = 7.4): -1.0607898
• Log P: -0.35019556
• 摩尔折射率: 88.4483 cm^3
• 极化性: 34.081512 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -4.04
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6