1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 705074
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCn2nccc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-17-5-2-6-18(15-17)16-21-11-13-22(14-12-21)19(24)7-3-9-23-10-4-8-20-23/h2,4-6,8,10,15H,3,7,9,11-14,16H2,1H3
• InChIKey: WPBJHZQHRHUMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 1-(3-methylbenzyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4630398
• LogD (pH = 7.4): 1.93141
• Log P: 2.1301868
• 摩尔折射率: 107.8199 cm^3
• 极化性: 37.074722 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6