3-(1-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 640052
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2[nH]c(=O)[nH]n2)C)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1c(ncn1C(c1n[nH]c(=O)[nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C21H23N7O/c1-5-11-28-14(3)17(13(2)26-28)19-18(16-9-7-6-8-10-16)22-12-27(19)15(4)20-23-21(29)25-24-20/h5-10,12,15H,1,11H2,2-4H3,(H2,23,24,25,29)
• InChIKey: UIJGXSDJUXYJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[5-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.344471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7626996
• LogD (pH = 7.4): 2.8342452
• Log P: 2.8790302
• 摩尔折射率: 122.5951 cm^3
• 极化性: 44.37757 Å^3
• 极化表面积: 89.13 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: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.9
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 6