1-[3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-1H-imidazole

• ChemBase编号: 590470
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c([nH]cn1)CCN(C2)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: C(Oc1ccc(cc1)CN1CCc2c(C1)nc[nH]2)CCn1cncc1
• InChI: InChI=1S/C19H23N5O/c1(8-23-10-7-20-15-23)11-25-17-4-2-16(3-5-17)12-24-9-6-18-19(13-24)22-14-21-18/h2-5,7,10,14-15H,1,6,8-9,11-13H2,(H,21,22)
• InChIKey: UJPMZDXNRKVNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-1H-imidazole
• IUPAC传统名: 1-[3-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]imidazole
• 别名: 5-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.415776
• LogD (pH = 7.4): 0.71287453
• Log P: 1.1425211
• 摩尔折射率: 98.2125 cm^3
• 极化性: 37.344116 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.46
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7