1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 594888
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1([nH]nc(c1)CN1CCN(c2ncccc2C)CC1)C(C)(C)C
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N5/c1-14-6-5-7-19-17(14)23-10-8-22(9-11-23)13-15-12-16(21-20-15)18(2,3)4/h5-7,12H,8-11,13H2,1-4H3,(H,20,21)
• InChIKey: QBRPKOKOURUUOD-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-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-methylpyridin-2-yl)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): 2.0858202
• LogD (pH = 7.4): 3.3499596
• Log P: 3.3938022
• 摩尔折射率: 96.0557 cm^3
• 极化性: 36.030037 Å^3
• 极化表面积: 48.05 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: 2.63
• LOG S: -2.72
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4