1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 705927
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-16-5-2-3-7-18(16)15-22-9-11-23(12-10-22)19(24)8-4-6-17-13-20-21-14-17/h2-3,5,7,13-14H,4,6,8-12,15H2,1H3,(H,20,21)
• InChIKey: MYADCKZQFRCXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(2-methylbenzyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70103276
• LogD (pH = 7.4): 2.261774
• Log P: 2.5297391
• 摩尔折射率: 97.5745 cm^3
• 极化性: 37.07367 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6