4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(2-propylphenyl)piperazine-1-carboxamide

• ChemBase编号: 741659
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)Nc2c(CCC)cccc2)CC1)C
• Canonical SMILES: CCCc1ccccc1NC(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C20H25N7O/c1-3-6-16-7-4-5-8-17(16)24-20(28)26-11-9-25(10-12-26)18-13-15(2)23-19-21-14-22-27(18)19/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,24,28)
• InChIKey: NBOOICNUKOZIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(2-propylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(2-propylphenyl)piperazine-1-carboxamide
• 别名: 4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(2-propylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.507409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.925517
• LogD (pH = 7.4): 2.9255288
• Log P: 2.9255292
• 摩尔折射率: 121.5746 cm^3
• 极化性: 40.28012 Å^3
• 极化表面积: 78.66 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: 1.7
• LOG S: -3.42
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4