4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazine-1-sulfonamide

• ChemBase编号: 520581
• 分子式: C12H18N6O3S2
• 平均质量: 358.43972
• 单一同位素质量: 358.08818047
• SMILES: S(=O)(=O)(N1CCN(Cc2oc(Sc3n(cnn3)C)cc2)CC1)N
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C12H18N6O3S2/c1-16-9-14-15-12(16)22-11-3-2-10(21-11)8-17-4-6-18(7-5-17)23(13,19)20/h2-3,9H,4-8H2,1H3,(H2,13,19,20)
• InChIKey: LZTDFWHJJIVDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazine-1-sulfonamide
• IUPAC传统名: 4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazine-1-sulfonamide
• 别名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0591575
• LogD (pH = 7.4): -0.80943084
• Log P: -0.8050676
• 摩尔折射率: 89.167 cm^3
• 极化性: 34.51956 Å^3
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.35
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 4