2-{5-[(4,5-dimethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole

• ChemBase编号: 757251
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc(c(c1)C)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H25N5O/c1-4-7-23-9-6-20-19(23)18-17-16(21-12-22-17)5-8-24(18)11-15-10-13(2)14(3)25-15/h6,9-10,12,18H,4-5,7-8,11H2,1-3H3,(H,21,22)
• InChIKey: PIAWNPKXDVACNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,5-dimethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{5-[(4,5-dimethylfuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propylimidazole
• 别名: 5-[(4,5-dimethyl-2-furyl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Log P: 2.4050457
• 摩尔折射率: 98.4844 cm^3
• 极化性: 37.05872 Å^3
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.902486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.299009
• LogD (pH = 7.4): 2.3558254

Provided by Chembridge

• Log P: 1.8
• LOG S: -2.2
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1