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

• ChemBase编号: 714638
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: S(=O)(=O)(N(c1ccc(c2nc(nn2CC)Cc2sccc2)cc1)C)C
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)N(S(=O)(=O)C)C)Cc1cccs1
• InChI: InChI=1S/C17H20N4O2S2/c1-4-21-17(18-16(19-21)12-15-6-5-11-24-15)13-7-9-14(10-8-13)20(2)25(3,22)23/h5-11H,4,12H2,1-3H3
• InChIKey: VVBDDZBWGCLWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.102991
• LogD (pH = 7.4): 3.103045
• Log P: 3.1030457
• 摩尔折射率: 121.8018 cm^3
• 极化性: 39.127754 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5