N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-(2-methoxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 624994
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C16H22N6O2/c1-3-22-12-17-15(19-22)18-16(23)21-10-8-20(9-11-21)13-6-4-5-7-14(13)24-2/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,23)
• InChIKey: IZHHSWFMKKCDNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.639601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6820399
• LogD (pH = 7.4): 1.682239
• Log P: 1.6822656
• 摩尔折射率: 105.175 cm^3
• 极化性: 33.967304 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.61
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4