N-(5-chloro-2-methoxyphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 840141
• 分子式: C16H21ClN6O2
• 平均质量: 364.82994
• 单一同位素质量: 364.14145162
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCN(CC1)CCn1cncn1)Cl
• InChI: InChI=1S/C16H21ClN6O2/c1-25-15-3-2-13(17)10-14(15)20-16(24)22-7-4-21(5-8-22)6-9-23-12-18-11-19-23/h2-3,10-12H,4-9H2,1H3,(H,20,24)
• InChIKey: LRFDGXHJDLVXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15643331
• LogD (pH = 7.4): 1.1140078
• Log P: 1.1613171
• 摩尔折射率: 108.8757 cm^3
• 极化性: 36.24264 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5