1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 741383
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1([nH]nc(c1)CN1CCN(C(=O)c2cc(OC)ccc2)CC1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)18-13-16(21-22-18)14-23-8-10-24(11-9-23)19(25)15-6-5-7-17(12-15)26-4/h5-7,12-13H,8-11,14H2,1-4H3,(H,21,22)
• InChIKey: PRIMGOGMPOHJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3611338
• LogD (pH = 7.4): 2.5331726
• Log P: 2.535873
• 摩尔折射率: 103.7643 cm^3
• 极化性: 39.368244 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5