2-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 567723
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c2n(ccn2)CCC2N(CCC2)C)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H27N5/c1-17(2,3)15-12-14(19-20-15)16-18-8-11-22(16)10-7-13-6-5-9-21(13)4/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,20)
• InChIKey: CIODEZVTCNJDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazole
• 别名: 5-tert-butyl-3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.53453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7176826
• LogD (pH = 7.4): 0.31848314
• Log P: 2.8024826
• 摩尔折射率: 100.9656 cm^3
• 极化性: 35.130913 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.0
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5