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

• ChemBase编号: 381220
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1cccc(c1)n1ncnc1
• InChI: InChI=1S/C19H23N7O/c27-19(23-16-5-3-7-18(13-16)26-15-20-14-22-26)25-11-2-1-6-17(25)8-12-24-10-4-9-21-24/h3-5,7,9-10,13-15,17H,1-2,6,8,11-12H2,(H,23,27)
• InChIKey: BDMPYLBUYLGHKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9235017
• LogD (pH = 7.4): 1.9237318
• Log P: 1.9237355
• 摩尔折射率: 116.5969 cm^3
• 极化性: 39.262707 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5