4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 700840
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1c(c(n(c1)CCCc1c([nH]nc1C)C)c1ccncc1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCCn1cnc(c1c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N5/c1-16-20(17(2)26-25-16)9-6-14-27-15-24-21(18-7-4-3-5-8-18)22(27)19-10-12-23-13-11-19/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,25,26)
• InChIKey: KIAHMJLXBFXCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• Acid pKa: 16.407288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2618678
• LogD (pH = 7.4): 3.5489144
• Log P: 3.5539
• 摩尔折射率: 108.9277 cm^3
• 极化性: 43.53376 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6