2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 733624
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2nc3c([nH]2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nc2c([nH]1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H24N8/c1-26-19(13-28-10-8-21-14-28)24-25-20(26)15-5-4-9-27(11-15)12-18-22-16-6-2-3-7-17(16)23-18/h2-3,6-8,10,14-15H,4-5,9,11-13H2,1H3,(H,22,23)
• InChIKey: KJRPGLNLAOACJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.595742
• LogD (pH = 7.4): 0.48126173
• Log P: 0.8703416
• 摩尔折射率: 108.7799 cm^3
• 极化性: 41.870403 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.25
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5