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

• ChemBase编号: 318573
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12C(N(Cc3nc([nH]c3)CCCC)CCc1[nH]cn2)c1oc(cc1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-3-4-5-17-20-10-14(23-17)11-24-9-8-15-18(22-12-21-15)19(24)16-7-6-13(2)25-16/h6-7,10,12,19H,3-5,8-9,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: MONXUIMOVRSCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4279315
• LogD (pH = 7.4): 2.0927284
• Log P: 2.205283
• 摩尔折射率: 97.5441 cm^3
• 极化性: 37.138916 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.57
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6