2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3-nitropyridine

• ChemBase编号: 82534
• 分子式: C12H9Cl2N7O2S
• 平均质量: 386.21656
• 单一同位素质量: 384.99154892
• SMILES: n1(c(nnc1Cn1c(c(Cl)nc1)Cl)Sc1ncccc1[N+](=O)[O-])C
• Canonical SMILES: Clc1c(Cl)ncn1Cc1nnc(n1C)Sc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9Cl2N7O2S/c1-19-8(5-20-6-16-9(13)10(20)14)17-18-12(19)24-11-7(21(22)23)3-2-4-15-11/h2-4,6H,5H2,1H3
• InChIKey: YDOPDPJSYUNBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3-nitropyridine
• IUPAC传统名: 2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)-3-nitropyridine
• 别名: 2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-3-nitropyridine

登记号

• MDL号: MFCD00178196
• PubChem SID: 162069653
• PubChem CID: 2778707

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.352397
• LogD (pH = 7.4): 2.353873
• Log P: 2.3538918
• 摩尔折射率: 94.2275 cm^3
• 极化性: 33.980152 Å^3
• 极化表面积: 107.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true