2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 697547
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-21-10-4-5-13(21)8-11-22-12-9-18-17(22)16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,19,20)
• InChIKey: BNMKOKPWZDHJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.35747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1884831
• LogD (pH = 7.4): -0.17407125
• Log P: 1.8512799
• 摩尔折射率: 107.9827 cm^3
• 极化性: 34.690994 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: 3.02
• LOG S: -2.93
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4