1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 649727
• 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)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H22FN5O/c1-13-21-8-11-24(13)9-3-5-18(26)25-10-2-4-17(25)19-22-15-7-6-14(20)12-16(15)23-19/h6-8,11-12,17H,2-5,9-10H2,1H3,(H,22,23)
• InChIKey: GWGGGEPWYFHZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 5-fluoro-2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5678041
• LogD (pH = 7.4): 1.4432596
• Log P: 1.6899368
• 摩尔折射率: 95.8576 cm^3
• 极化性: 37.682793 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: 1.41
• LOG S: -3.0
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5