1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 432707
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: n1(c(nnc1)SCC(=O)N1CCN(Cc2n(ccn2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CSc1nncn1C
• InChI: InChI=1S/C14H21N7OS/c1-18-4-3-15-12(18)9-20-5-7-21(8-6-20)13(22)10-23-14-17-16-11-19(14)2/h3-4,11H,5-10H2,1-2H3
• InChIKey: MBIBIRLRFKPPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.71515
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5983623
• LogD (pH = 7.4): -1.03197
• Log P: -1.0125085
• 摩尔折射率: 92.0469 cm^3
• 极化性: 34.208252 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.03
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5