1-(cyclobutylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 584293
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCN(CC3CCC3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C19H24N4O/c24-19(17-7-1-2-8-18(17)23-10-4-9-20-23)22-13-11-21(12-14-22)15-16-5-3-6-16/h1-2,4,7-10,16H,3,5-6,11-15H2
• InChIKey: LDYMYWNXKHAWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(cyclobutylmethyl)-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• 别名: 1-(cyclobutylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.035777517
• LogD (pH = 7.4): 1.7897848
• Log P: 2.4293222
• 摩尔折射率: 95.8846 cm^3
• 极化性: 36.889854 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4