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

• ChemBase编号: 539955
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2cnnc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCn1cnnc1
• InChI: InChI=1S/C16H17FN6O/c17-11-3-4-12-13(8-11)21-16(20-12)14-2-1-6-23(14)15(24)5-7-22-9-18-19-10-22/h3-4,8-10,14H,1-2,5-7H2,(H,20,21)
• InChIKey: NXJAOMJPHODYOO-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-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 5-fluoro-2-{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20826063
• LogD (pH = 7.4): 0.3161454
• Log P: 0.31775922
• 摩尔折射率: 86.8781 cm^3
• 极化性: 33.227856 Å^3
• 极化表面积: 79.7 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: 0.46
• LOG S: -1.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4