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

• ChemBase编号: 671035
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2sc(nc2CC)C)CCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H21FN4S/c1-3-13-17(24-11(2)20-13)10-23-8-4-5-16(23)18-21-14-7-6-12(19)9-15(14)22-18/h6-7,9,16H,3-5,8,10H2,1-2H3,(H,21,22)
• InChIKey: NNKGRGXFQRNOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7108427
• LogD (pH = 7.4): 3.2517536
• Log P: 3.505199
• 摩尔折射率: 93.6051 cm^3
• 极化性: 37.022575 Å^3
• 极化表面积: 44.81 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: 3.22
• LOG S: -3.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4