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

• ChemBase编号: 669411
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H23FN4O/c1-4-24-12(2)10-15(13(24)3)20(26)25-9-5-6-18(25)19-22-16-8-7-14(21)11-17(16)23-19/h7-8,10-11,18H,4-6,9H2,1-3H3,(H,22,23)
• InChIKey: AVIDRIKFZUXOCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0659163
• LogD (pH = 7.4): 3.1734731
• Log P: 3.1750824
• 摩尔折射率: 99.9861 cm^3
• 极化性: 38.197178 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3