1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 718825
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCCn1ncnc1
• InChI: InChI=1S/C16H24N6O/c23-16(3-1-8-22-14-17-13-19-22)20-10-4-15(5-11-20)6-12-21-9-2-7-18-21/h2,7,9,13-15H,1,3-6,8,10-12H2
• InChIKey: QNESMKYYVAOVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4232297
• LogD (pH = 7.4): 0.42360643
• Log P: 0.42361122
• 摩尔折射率: 111.2105 cm^3
• 极化性: 33.335373 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.89
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7