2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 453769
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2n(cnc2)CC)CCC1
• Canonical SMILES: CCn1cncc1CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H23N5/c1-3-22-12-19-10-14(22)11-23-8-4-5-17(23)18-20-15-7-6-13(2)9-16(15)21-18/h6-7,9-10,12,17H,3-5,8,11H2,1-2H3,(H,20,21)
• InChIKey: XJAJSZVQAIDPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0420535
• LogD (pH = 7.4): 2.3826373
• Log P: 2.5117307
• 摩尔折射率: 92.2559 cm^3
• 极化性: 36.447853 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4