4-ethyl-3-methyl-5-({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole

• ChemBase编号: 857255
• 分子式: C20H23N7S
• 平均质量: 393.50852
• 单一同位素质量: 393.17356477
• SMILES: c1(c2c(ncn2CCSc2n(c(nn2)C)CC)c2ccccc2)cn(nc1)C
• Canonical SMILES: CCn1c(SCCn2cnc(c2c2cnn(c2)C)c2ccccc2)nnc1C
• InChI: InChI=1S/C20H23N7S/c1-4-27-15(2)23-24-20(27)28-11-10-26-14-21-18(16-8-6-5-7-9-16)19(26)17-12-22-25(3)13-17/h5-9,12-14H,4,10-11H2,1-3H3
• InChIKey: SXUZDMQYTPBFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-methyl-5-({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-ethyl-3-methyl-5-({2-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)-1,2,4-triazole
• 别名: 4-ethyl-3-methyl-5-({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}thio)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.449522
• LogD (pH = 7.4): 2.583664
• Log P: 2.5857437
• 摩尔折射率: 126.3722 cm^3
• 极化性: 45.201645 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7