1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperazine

• ChemBase编号: 792428
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCN(CC1)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O/c1-15-20(16(2)24(3)22-15)18-14-19(25(4)23-18)21(28)27-12-10-26(11-13-27)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3
• InChIKey: UYGUPAXVCPLGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-4-phenylpiperazine
• 别名: 1,1',3',5'-tetramethyl-5-[(4-phenylpiperazin-1-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.14455
• LogD (pH = 7.4): 2.1491475
• Log P: 2.1492064
• 摩尔折射率: 133.6681 cm^3
• 极化性: 42.1606 Å^3
• 极化表面积: 59.19 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: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3