2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 696556
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(n(nnn1)C)SCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CSc1nnnn1C
• InChI: InChI=1S/C15H21N7OS/c1-12-4-3-5-16-13(12)10-21-6-8-22(9-7-21)14(23)11-24-15-17-18-19-20(15)2/h3-5H,6-11H2,1-2H3
• InChIKey: UNQQVGLWGUMRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.7133
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07653294
• LogD (pH = 7.4): 0.4144514
• Log P: 0.42105132
• 摩尔折射率: 106.6394 cm^3
• 极化性: 35.624187 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.0
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5