3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 500647
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H22FN5O/c1-2-17-21-8-11-24(17)10-7-18(26)25-9-3-4-16(25)19-22-14-6-5-13(20)12-15(14)23-19/h5-6,8,11-12,16H,2-4,7,9-10H2,1H3,(H,22,23)
• InChIKey: JVTYIMAGCXQNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99863344
• LogD (pH = 7.4): 1.9032611
• Log P: 2.1018114
• 摩尔折射率: 95.7295 cm^3
• 极化性: 37.68233 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.26
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5