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

• ChemBase编号: 621660
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c2c(ncn2CCc2[nH]c(=O)[nH]n2)c2ccccc2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1n(cnc1c1ccccc1)CCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C20H23N7O/c1-4-27-14(3)17(13(2)25-27)19-18(15-8-6-5-7-9-15)21-12-26(19)11-10-16-22-20(28)24-23-16/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24,28)
• InChIKey: KXTYWGYZQNDABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(1-ethyl-3,5-dimethyl-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-{2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[5-(1-ethyl-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: 8.561063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.038427
• LogD (pH = 7.4): 2.1440525
• Log P: 2.1728368
• 摩尔折射率: 118.3865 cm^3
• 极化性: 42.60866 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: 1.42
• LOG S: -3.16
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 6