1-(1-methyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 819099
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c([nH]nc1C)C1CN(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H23N5O/c1-11(22)14-7-15(20(3)8-14)10-21-6-4-5-13(9-21)16-17-12(2)18-19-16/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: OSLGGRXRQMYXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 10.431665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6315331
• LogD (pH = 7.4): 0.9619031
• Log P: 1.2600659
• 摩尔折射率: 88.1053 cm^3
• 极化性: 32.587505 Å^3
• 极化表面积: 66.81 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: 0.09
• LOG S: -1.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4