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

• ChemBase编号: 756513
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(c(OC(C(=O)O)C)cc1)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C16H18ClN3O3/c1-10(16(21)22)23-15-3-2-11(6-12(15)17)7-20-5-4-13-14(8-20)19-9-18-13/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19)(H,21,22)
• InChIKey: PBHDQRPXSBUIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propanoic acid
• 别名: 2-[2-chloro-4-(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: 2.9860947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4552048
• LogD (pH = 7.4): -0.43824247
• Log P: -0.26884443
• 摩尔折射率: 86.7899 cm^3
• 极化性: 33.468784 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.68
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5