2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase编号: 377553
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H22N6O/c26-19(16-5-3-7-18(13-16)23-14-20-21-15-23)25-11-2-1-6-17(25)8-12-24-10-4-9-22-24/h3-5,7,9-10,13-15,17H,1-2,6,8,11-12H2
• InChIKey: CDRDSJQWZCNSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(pyrazol-1-yl)ethyl]-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2733529
• LogD (pH = 7.4): 1.2736216
• Log P: 1.2736249
• 摩尔折射率: 122.7644 cm^3
• 极化性: 37.93031 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5