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

• ChemBase编号: 790492
• 分子式: C20H18ClN5
• 平均质量: 363.84342
• 单一同位素质量: 363.12507328
• SMILES: c1(n(c2c(n1)cccc2)Cc1c(Cl)cccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: Clc1ccccc1Cn1c(nc2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C20H18ClN5/c21-14-6-2-1-5-13(14)11-26-17-8-4-3-7-15(17)25-20(26)19-18-16(9-10-22-19)23-12-24-18/h1-8,12,19,22H,9-11H2,(H,23,24)
• InChIKey: MYOIZQHCDJRGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,3-benzodiazole
• 别名: 4-[1-(2-chlorobenzyl)-1H-benzimidazol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.907552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4087257
• LogD (pH = 7.4): 3.320382
• Log P: 3.378211
• 摩尔折射率: 102.0958 cm^3
• 极化性: 40.51741 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.13
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3