2-{4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 513241
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCN(CC1)c1ncccn1)C)C
• InChI: InChI=1S/C19H24N8O/c1-13-17(14(2)24(3)22-13)15-12-16(25(4)23-15)18(28)26-8-10-27(11-9-26)19-20-6-5-7-21-19/h5-7,12H,8-11H2,1-4H3
• InChIKey: XXDJTVMDRBPUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 1,1',3',5'-tetramethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9013364
• LogD (pH = 7.4): 0.9044424
• Log P: 0.9044821
• 摩尔折射率: 130.2784 cm^3
• 极化性: 40.380676 Å^3
• 极化表面积: 84.97 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: 0
• Log P: -0.2
• LOG S: -3.11
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 3