N-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 318004
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCN(S(=O)(=O)C)C)Cn1ncnc1
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C16H21N7O2S/c1-21(26(2,24)25)9-8-16-19-15(11-22-13-17-12-18-22)20-23(16)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: XDDMBKPABROMNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41281176
• LogD (pH = 7.4): 0.41303995
• Log P: 0.41304287
• 摩尔折射率: 121.3902 cm^3
• 极化性: 37.62971 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.28
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 7