1-(5-chloro-2-methylphenyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 794422
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: C(=O)(N1CCN(c2cc(ccc2C)Cl)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C21H21ClN4O/c1-15-2-7-18(22)14-20(15)25-10-12-26(13-11-25)21(27)17-5-3-16(4-6-17)19-8-9-23-24-19/h2-9,14H,10-13H2,1H3,(H,23,24)
• InChIKey: NDBUXRXJJZATAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-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): 4.463974
• LogD (pH = 7.4): 4.464201
• Log P: 4.464204
• 摩尔折射率: 109.776 cm^3
• 极化性: 41.91068 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3