4-{3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 534694
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCCn1ccnc1c1nc[nH]c1)C
• InChI: InChI=1S/C14H18N6/c1-10-12(11(2)19-18-10)4-3-6-20-7-5-16-14(20)13-8-15-9-17-13/h5,7-9H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: MOKHKCAFCVZZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{3-[2-(1H-imidazol-4-yl)imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.311019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2456539
• LogD (pH = 7.4): 1.459784
• Log P: 1.4634209
• 摩尔折射率: 88.9911 cm^3
• 极化性: 29.524982 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 1.7
• LOG S: -2.62
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5