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

• ChemBase编号: 623424
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19FN6O/c1-10-19-15(23-22-10)6-7-16(25)24-8-2-3-14(24)17-20-12-5-4-11(18)9-13(12)21-17/h4-5,9,14H,2-3,6-8H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: UKPAFKFGUIZYLY-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 5-fluoro-2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.129287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6370732
• LogD (pH = 7.4): 1.7381495
• Log P: 1.7475365
• 摩尔折射率: 90.8463 cm^3
• 极化性: 34.976093 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4