1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 686037
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H24N4O/c1-17-3-2-4-18(15-17)16-25-11-13-26(14-12-25)22(27)20-7-5-19(6-8-20)21-9-10-23-24-21/h2-10,15H,11-14,16H2,1H3,(H,23,24)
• InChIKey: VUMJJEGTBJDTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1978326
• LogD (pH = 7.4): 3.5520346
• Log P: 3.693512
• 摩尔折射率: 109.0853 cm^3
• 极化性: 42.31763 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4