1-[(3-chlorophenyl)methyl]-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 761410
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(C(=O)N2CCN(Cc3cc(Cl)ccc3)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-2-16-15(11-19-20-16)17(23)22-8-6-21(7-9-22)12-13-4-3-5-14(18)10-13/h3-5,10-11H,2,6-9,12H2,1H3,(H,19,20)
• InChIKey: DEMPUKXEINOIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazine
• 别名: 1-(3-chlorobenzyl)-4-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 11.5200205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0019586
• LogD (pH = 7.4): 2.5678213
• Log P: 2.5829656
• 摩尔折射率: 93.3031 cm^3
• 极化性: 35.047127 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: 1.99
• LOG S: -3.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4