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

• ChemBase编号: 483851
• 分子式: C16H17FN4S
• 平均质量: 316.3963832
• 单一同位素质量: 316.11579578
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(sc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1csc(n1)C
• InChI: InChI=1S/C16H17FN4S/c1-10-18-12(9-22-10)8-21-6-2-3-15(21)16-19-13-5-4-11(17)7-14(13)20-16/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,19,20)
• InChIKey: NKWJESYXMDREGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.062265
• LogD (pH = 7.4): 2.60802
• Log P: 2.6223254
• 摩尔折射率: 84.0804 cm^3
• 极化性: 33.4251 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.4
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3