5-fluoro-2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 769255
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(nns2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1snnc1C(C)C
• InChI: InChI=1S/C17H20FN5S/c1-10(2)16-15(24-22-21-16)9-23-7-3-4-14(23)17-19-12-6-5-11(18)8-13(12)20-17/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: DHUREVGVMLJRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9820724
• LogD (pH = 7.4): 3.8215296
• Log P: 3.8550653
• 摩尔折射率: 92.8285 cm^3
• 极化性: 36.267887 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4