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

• ChemBase编号: 577027
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(n(ccn1)CCCc1c([nH]nc1C)C)C(c1ccccc1)C
• Canonical SMILES: Cc1[nH]nc(c1CCCn1ccnc1C(c1ccccc1)C)C
• InChI: InChI=1S/C19H24N4/c1-14(17-8-5-4-6-9-17)19-20-11-13-23(19)12-7-10-18-15(2)21-22-16(18)3/h4-6,8-9,11,13-14H,7,10,12H2,1-3H3,(H,21,22)
• InChIKey: MBFVYZIFYCRGIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.781774
• LogD (pH = 7.4): 3.5869544
• Log P: 3.6716611
• 摩尔折射率: 95.0438 cm^3
• 极化性: 35.641945 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.56
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6