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

• ChemBase编号: 600430
• 分子式: C18H18ClN7S
• 平均质量: 399.90042
• 单一同位素质量: 399.10329229
• SMILES: c1(c2c(ncn2CCSc2ncn[nH]2)c2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1n(CCSc2ncn[nH]2)cnc1c1ccccc1)Cl)C
• InChI: InChI=1S/C18H18ClN7S/c1-12-14(17(19)25(2)24-12)16-15(13-6-4-3-5-7-13)21-11-26(16)8-9-27-18-20-10-22-23-18/h3-7,10-11H,8-9H2,1-2H3,(H,20,22,23)
• InChIKey: QDUQVSIOZKAXIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4071517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.932565
• LogD (pH = 7.4): 2.7400818
• Log P: 3.0292065
• 摩尔折射率: 121.3741 cm^3
• 极化性: 43.472347 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 2.96
• LOG S: -4.64
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6