4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(2-chlorophenyl)piperazin-2-one

• ChemBase编号: 661500
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: N1(C(=O)CN(Cc2n[nH]c(c2)C(C)(C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H23ClN4O/c1-18(2,3)16-10-13(20-21-16)11-22-8-9-23(17(24)12-22)15-7-5-4-6-14(15)19/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: LEXUGXFNJITQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(2-chlorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(2-chlorophenyl)piperazin-2-one
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(2-chlorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.91478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9642544
• LogD (pH = 7.4): 2.9740999
• Log P: 2.974227
• 摩尔折射率: 96.6229 cm^3
• 极化性: 37.096428 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: 3.12
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4