1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 472006
• 分子式: C15H19ClN8
• 平均质量: 346.81796
• 单一同位素质量: 346.14212033
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2c(c(n[nH]2)C)Cl)CC1)C
• Canonical SMILES: Cc1nc2ncnn2c(c1)N1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H19ClN8/c1-10-7-13(24-15(19-10)17-9-18-24)23-5-3-22(4-6-23)8-12-14(16)11(2)20-21-12/h7,9H,3-6,8H2,1-2H3,(H,20,21)
• InChIKey: PAIAZXSNXDFDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5879611
• LogD (pH = 7.4): 1.0613713
• Log P: 1.0724503
• 摩尔折射率: 105.5022 cm^3
• 极化性: 34.546955 Å^3
• 极化表面积: 78.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.46
• 极化表面积: 78.24 Å^2
• 可自由旋转的化学键: 3