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

• ChemBase编号: 790279
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H22N6O/c26-19(17-7-1-2-8-18(17)25-15-20-14-22-25)24-12-4-3-6-16(24)9-13-23-11-5-10-21-23/h1-2,5,7-8,10-11,14-16H,3-4,6,9,12-13H2
• InChIKey: HINVTVYGLWBAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8699783
• LogD (pH = 7.4): 1.870208
• Log P: 1.870211
• 摩尔折射率: 112.1356 cm^3
• 极化性: 37.923794 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