2-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 421820
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cocc2)nc2c(n1C(C)C)cccc2
• Canonical SMILES: CC(n1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1cocc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)26-18-6-4-3-5-16(18)24-21(26)20-19-17(22-13-23-19)7-9-25(20)11-15-8-10-27-12-15/h3-6,8,10,12-14,20H,7,9,11H2,1-2H3,(H,22,23)
• InChIKey: UHHOBBWRDKWOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(furan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-isopropyl-1,3-benzodiazole
• 别名: 5-(3-furylmethyl)-4-(1-isopropyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.902499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.270259
• LogD (pH = 7.4): 3.0299494
• Log P: 3.0708427
• 摩尔折射率: 104.2665 cm^3
• 极化性: 41.039845 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.23
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4