2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 714827
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc([nH]c2)CC2CCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H26FN5/c22-15-7-8-17-18(11-15)26-21(25-17)19-6-3-9-27(19)13-16-12-23-20(24-16)10-14-4-1-2-5-14/h7-8,11-12,14,19H,1-6,9-10,13H2,(H,23,24)(H,25,26)
• InChIKey: YVTBCMYSCLUCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3780293
• LogD (pH = 7.4): 3.6149
• Log P: 3.7025976
• 摩尔折射率: 103.0031 cm^3
• 极化性: 40.945133 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.78
• LOG S: -3.25
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5