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

• ChemBase编号: 708692
• 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(CCCn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1CCCn1ccnc1C
• InChI: InChI=1S/C19H25N5/c1-14-6-7-16-17(13-14)22-19(21-16)18-5-3-9-24(18)11-4-10-23-12-8-20-15(23)2/h6-8,12-13,18H,3-5,9-11H2,1-2H3,(H,21,22)
• InChIKey: NTOVUBCAHBLRAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.614083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68520224
• LogD (pH = 7.4): 1.6048795
• Log P: 2.4951937
• 摩尔折射率: 96.4123 cm^3
• 极化性: 38.21731 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: 2.26
• LOG S: -2.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5