4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine hydrate

• ChemBase编号: 144294
• 分子式: C11H14N4O
• 平均质量: 218.25506
• 单一同位素质量: 218.11676109
• SMILES: c1cnccc1C1c2c(nc[nH]2)CCN1.O
• Canonical SMILES: n1ccc(cc1)C1NCCc2c1[nH]cn2.O
• InChI: InChI=1S/C11H12N4.H2O/c1-4-12-5-2-8(1)10-11-9(3-6-13-10)14-7-15-11;/h1-2,4-5,7,10,13H,3,6H2,(H,14,15);1H2
• InChIKey: XUGHIEFPEGHKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine hydrate
• IUPAC传统名: 4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine hydrate
• 别名: 4-Pyridin-4-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine hydrate

登记号

• MDL号: MFCD13193909
• PubChem SID: 162238509
• PubChem CID: 53398939

理论计算性质

• Acid pKa: 13.559939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.04194
• LogD (pH = 7.4): -0.36547706
• Log P: -0.030594565
• 摩尔折射率: 56.996 cm^3
• 极化性: 22.072985 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H14N4O

详细说明

Sigma Aldrich - CBR00998

Analysis Note
may contain up to 2 eq water
Other Notes
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