2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 788204
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CC(=O)Nc2cn(nc2)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN6O/c1-23-9-12(8-19-23)20-16(25)10-24-6-2-3-15(24)17-21-13-5-4-11(18)7-14(13)22-17/h4-5,7-9,15H,2-3,6,10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: RVDOSDNCKOMPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.154222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9735764
• LogD (pH = 7.4): 1.3664664
• Log P: 1.3746681
• 摩尔折射率: 103.6062 cm^3
• 极化性: 35.518024 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4