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

• ChemBase编号: 606704
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: C(=O)(N1CCN(Cc2cc(Cl)ccc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H21ClN4O/c22-19-3-1-2-16(14-19)15-25-10-12-26(13-11-25)21(27)18-6-4-17(5-7-18)20-8-9-23-24-20/h1-9,14H,10-13,15H2,(H,23,24)
• InChIKey: UHSGTHPOGRIKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-(3-chlorobenzyl)-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): 3.14823
• LogD (pH = 7.4): 3.766318
• Log P: 3.7841353
• 摩尔折射率: 108.8489 cm^3
• 极化性: 42.378517 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: 2.38
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4