2-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 565602
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H17FN4OS/c1-9-15(24-10(2)19-9)17(23)22-7-3-4-14(22)16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8,14H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: KRZZMWUGMUECFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0520072
• LogD (pH = 7.4): 2.1596482
• Log P: 2.1612587
• 摩尔折射率: 89.3073 cm^3
• 极化性: 34.706013 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2