N-methyl-N-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide

• ChemBase编号: 830403
• 分子式: C10H14N6O2S
• 平均质量: 282.32216
• 单一同位素质量: 282.08989472
• SMILES: S(=O)(=O)(N(CCn1nnc(c1)c1cncnc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C10H14N6O2S/c1-15(19(2,17)18)3-4-16-7-10(13-14-16)9-5-11-8-12-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: GBDDWZBSGZWTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• 别名: N-methyl-N-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1296327
• LogD (pH = 7.4): -1.129627
• Log P: -1.129627
• 摩尔折射率: 80.6382 cm^3
• 极化性: 28.156673 Å^3
• 极化表面积: 93.87 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: 0
• Log P: -1.06
• LOG S: -1.66
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 4