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

• ChemBase编号: 546164
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2ncc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H14ClFN4O/c18-10-3-5-13(20-9-10)17(24)23-7-1-2-15(23)16-21-12-6-4-11(19)8-14(12)22-16/h3-6,8-9,15H,1-2,7H2,(H,21,22)
• InChIKey: RTJFFVVGXVSCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[(5-chloro-2-pyridinyl)carbonyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7786524
• LogD (pH = 7.4): 2.886205
• Log P: 2.8878143
• 摩尔折射率: 87.5585 cm^3
• 极化性: 34.38418 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2