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

• ChemBase编号: 445372
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: C1(N(Cc2c(c3ccccc3)cccc2)CCc2c1nc[nH]2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-27-14-12-24-23(27)22-21-20(25-16-26-21)11-13-28(22)15-18-9-5-6-10-19(18)17-7-3-2-4-8-17/h2-10,12,14,16,22H,11,13,15H2,1H3,(H,25,26)
• InChIKey: BXELCASTFMVBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3997114
• 摩尔折射率: 111.7662 cm^3
• 极化性: 43.99457 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.902513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2702365
• LogD (pH = 7.4): 3.3482478

Provided by Chembridge

• Log P: 2.41
• LOG S: -2.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1