3-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl}-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 770736
• 分子式: C16H21FN4
• 平均质量: 288.3631432
• 单一同位素质量: 288.17502491
• SMILES: n1nc([nH]c1C)CCCN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1CCCc1nnc([nH]1)C
• InChI: InChI=1S/C16H21FN4/c1-12-18-16(20-19-12)5-3-11-21-10-2-4-15(21)13-6-8-14(17)9-7-13/h6-9,15H,2-5,10-11H2,1H3,(H,18,19,20)
• InChIKey: MITNTPQWIGQYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl}-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl}-5-methyl-4H-1,2,4-triazole
• 别名: 3-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]propyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.624291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2727696
• LogD (pH = 7.4): 0.3537545
• Log P: 1.8903656
• 摩尔折射率: 83.034 cm^3
• 极化性: 30.883371 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5