2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 471147
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CC(=O)NCc2ncccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1nc2c([nH]1)ccc(c2)F)NCc1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-13-6-7-15-16(10-13)24-19(23-15)17-5-3-9-25(17)12-18(26)22-11-14-4-1-2-8-21-14/h1-2,4,6-8,10,17H,3,5,9,11-12H2,(H,22,26)(H,23,24)
• InChIKey: FMYQVRSURAEWSP-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.465173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9470181
• LogD (pH = 7.4): 1.5036118
• Log P: 1.5175122
• 摩尔折射率: 95.0779 cm^3
• 极化性: 37.882004 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5