3-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 349866
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C19H17FN4O/c20-16-9-7-13(8-10-16)17-2-1-11-24(17)19(25)15-5-3-14(4-6-15)18-21-12-22-23-18/h3-10,12,17H,1-2,11H2,(H,21,22,23)
• InChIKey: HLOGYMXATHYYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• 别名: 3-(4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.439217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.520396
• LogD (pH = 7.4): 3.5166106
• Log P: 3.5204875
• 摩尔折射率: 105.2426 cm^3
• 极化性: 35.244835 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3