1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 561225
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N6O2/c1-23-8-7-21-19(23)15-24-9-11-25(12-10-24)20(27)16-13-22-26(14-16)17-5-3-4-6-18(17)28-2/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: MYHXNDGNMNBZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3538441
• LogD (pH = 7.4): 0.9294446
• Log P: 0.94935066
• 摩尔折射率: 107.5959 cm^3
• 极化性: 40.940697 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5