4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)but-3-yn-1-ol

• ChemBase编号: 533247
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c12nc[nH]c2CCNC1c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N3O/c20-10-2-1-3-12-4-6-13(7-5-12)15-16-14(8-9-17-15)18-11-19-16/h4-7,11,15,17,20H,2,8-10H2,(H,18,19)
• InChIKey: OQLRATVXWVRRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)but-3-yn-1-ol
• 别名: 4-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 12.943017
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5764427
• LogD (pH = 7.4): 0.830637
• Log P: 1.1573695
• 摩尔折射率: 76.5968 cm^3
• 极化性: 29.850586 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.09
• LOG S: -0.22
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4