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

• ChemBase编号: 658633
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(n(nc2)C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cnn(c1C)C
• InChI: InChI=1S/C17H20FN5/c1-11-12(9-19-22(11)2)10-23-7-3-4-16(23)17-20-14-6-5-13(18)8-15(14)21-17/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,20,21)
• InChIKey: PKFGMLGFIJAEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88047665
• LogD (pH = 7.4): 2.2409198
• Log P: 2.3864174
• 摩尔折射率: 99.0066 cm^3
• 极化性: 34.21741 Å^3
• 极化表面积: 49.74 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: 1.75
• LOG S: -1.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3