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

• ChemBase编号: 611774
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c2n(cnc2c2ccccc2)CC2CN(CC2)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1n(cnc1c1ccccc1)CC1CCN(C1)C)C
• InChI: InChI=1S/C22H27N5/c1-4-11-27-15-20(17(2)24-27)22-21(19-8-6-5-7-9-19)23-16-26(22)14-18-10-12-25(3)13-18/h4-9,15-16,18H,1,10-14H2,2-3H3
• InChIKey: NGDRKECPSLXWFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46476716
• LogD (pH = 7.4): 0.7048721
• Log P: 3.053629
• 摩尔折射率: 121.9143 cm^3
• 极化性: 44.78482 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.07
• LOG S: -3.45
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6