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

• ChemBase编号: 588807
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2n(ccn2)CCC)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H25N5/c1-3-9-23-11-8-20-18(23)13-24-10-4-5-17(24)19-21-15-7-6-14(2)12-16(15)22-19/h6-8,11-12,17H,3-5,9-10,13H2,1-2H3,(H,21,22)
• InChIKey: LPRQIDZJBZCIKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2768173
• LogD (pH = 7.4): 3.152224
• Log P: 3.1874182
• 摩尔折射率: 96.2294 cm^3
• 极化性: 38.294666 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.29
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5