2-{5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole

• ChemBase编号: 555002
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C1(N(Cc2c(c3c(o2)ccc(c3)C)C)CCc2c1nc[nH]2)c1ncc[nH]1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCc2c(C1c1[nH]ccn1)nc[nH]2
• InChI: InChI=1S/C20H21N5O/c1-12-3-4-16-14(9-12)13(2)17(26-16)10-25-8-5-15-18(24-11-23-15)19(25)20-21-6-7-22-20/h3-4,6-7,9,11,19H,5,8,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QZRGURIIVFDDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole
• IUPAC传统名: 2-{5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-imidazole
• 别名: 5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.270608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4288621
• LogD (pH = 7.4): 2.5786343
• Log P: 2.6347773
• 摩尔折射率: 100.5343 cm^3
• 极化性: 39.13075 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.25
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3