5-fluoro-2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 700790
• 分子式: C17H18FN3S
• 平均质量: 315.4083232
• 单一同位素质量: 315.12054681
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1sccc1C
• InChI: InChI=1S/C17H18FN3S/c1-11-6-8-22-16(11)10-21-7-2-3-15(21)17-19-13-5-4-12(18)9-14(13)20-17/h4-6,8-9,15H,2-3,7,10H2,1H3,(H,19,20)
• InChIKey: ABLGPUXUPUUJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(3-methyl-2-thienyl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8917372
• LogD (pH = 7.4): 3.6239028
• Log P: 4.185299
• 摩尔折射率: 86.8846 cm^3
• 极化性: 34.295025 Å^3
• 极化表面积: 31.92 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: 3.48
• LOG S: -3.46
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3