1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 676263
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: N1(C(=O)CCn2ncnc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCn1ncnc1
• InChI: InChI=1S/C15H22N6O/c22-15(6-11-20-13-16-12-18-20)21-9-2-1-4-14(21)5-10-19-8-3-7-17-19/h3,7-8,12-14H,1-2,4-6,9-11H2
• InChIKey: PQXVXGFUNQFFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26928642
• LogD (pH = 7.4): 0.2696609
• Log P: 0.26966566
• 摩尔折射率: 106.2051 cm^3
• 极化性: 31.577888 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.85
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6