6-chloro-2-(1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 853080
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)c2nccnc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H16ClN7O/c19-11-3-4-12-13(8-11)23-18(22-12)15-2-1-7-26(15)10-16-24-17(25-27-16)14-9-20-5-6-21-14/h3-6,8-9,15H,1-2,7,10H2,(H,22,23)
• InChIKey: JTTPCUFXXSJVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-chloro-2-(1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-chloro-2-(1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.03876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9227636
• LogD (pH = 7.4): 2.484804
• Log P: 2.499606
• 摩尔折射率: 110.2103 cm^3
• 极化性: 39.7281 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.81
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4