2-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 357403
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C22H21FN6O/c1-14-4-9-17-18(11-14)25-21(24-17)20-3-2-10-29(20)22(30)19-13-28(27-26-19)12-15-5-7-16(23)8-6-15/h4-9,11,13,20H,2-3,10,12H2,1H3,(H,24,25)
• InChIKey: WRNRACPDMWLVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.624104
• LogD (pH = 7.4): 3.7837849
• Log P: 3.7863207
• 摩尔折射率: 121.8248 cm^3
• 极化性: 42.422554 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4