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

• ChemBase编号: 530828
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H30N6O2/c1-14-18(15(2)22(3)20-14)16-13-17(23(4)21-16)19(26)25-10-8-24(9-11-25)7-6-12-27-5/h13H,6-12H2,1-5H3
• InChIKey: IJQRLRONWSZYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4346248
• LogD (pH = 7.4): 0.057535235
• Log P: 0.27107048
• 摩尔折射率: 129.0785 cm^3
• 极化性: 41.012905 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.64
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6