1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole

• ChemBase编号: 571624
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n[nH]c(c2)C2CC2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C24H26N6/c1-4-12-30-17(3)22(16(2)28-30)24-23(19-8-6-5-7-9-19)25-15-29(24)14-20-13-21(27-26-20)18-10-11-18/h4-9,13,15,18H,1,10-12,14H2,2-3H3,(H,26,27)
• InChIKey: LKBQLDNUZUMRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazole
• 别名: 1-allyl-4-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.922663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7783794
• LogD (pH = 7.4): 3.9004028
• Log P: 3.902255
• 摩尔折射率: 131.6156 cm^3
• 极化性: 47.606087 Å^3
• 极化表面积: 64.32 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: 5.44
• LOG S: -6.75
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7