1-(2-ethoxyphenyl)-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazine

• ChemBase编号: 395899
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C19H23N5O2/c1-3-26-17-7-5-4-6-16(17)22-9-11-23(12-10-22)19(25)15-14-20-24-13-8-21(2)18(15)24/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: LTFSJPGLTTZKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazine
• IUPAC传统名: 1-(2-ethoxyphenyl)-4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperazine
• 别名: 7-{[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3204918
• LogD (pH = 7.4): 2.3207078
• Log P: 2.3207107
• 摩尔折射率: 111.2835 cm^3
• 极化性: 37.331585 Å^3
• 极化表面积: 55.01 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: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.39
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 4