N-(3-cyano-4-methylphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 499040
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O/c1-14-2-3-16(10-15(14)11-18)21-17(25)23-7-4-22(5-8-23)6-9-24-13-19-12-20-24/h2-3,10,12-13H,4-9H2,1H3,(H,21,25)
• InChIKey: JLLFNOYBFDBVFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048990898
• LogD (pH = 7.4): 1.0335486
• Log P: 1.0844612
• 摩尔折射率: 108.3705 cm^3
• 极化性: 35.40495 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.44
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4