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

• ChemBase编号: 584946
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-11-17-15(19-18-11)13-5-3-9-20(13)14(21)7-6-12-4-2-8-16-10-12/h2,4,8,10,13H,3,5-7,9H2,1H3,(H,17,18,19)
• InChIKey: ZQBBRIMXXVGTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl}pyridine

理论计算性质

JChem

• Acid pKa: 8.336213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0100763
• LogD (pH = 7.4): 1.0558556
• Log P: 1.1033875
• 摩尔折射率: 80.1371 cm^3
• 极化性: 30.091536 Å^3
• 极化表面积: 74.77 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: -0.23
• LOG S: -1.09
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4