N-{4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}-N-methylmethanesulfonamide

• ChemBase编号: 776454
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(N(c1ccc(c2n(ncn2)CC2CCCCC2)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)c1ccc(cc1)c1ncnn1CC1CCCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-20(24(2,22)23)16-10-8-15(9-11-16)17-18-13-19-21(17)12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3
• InChIKey: AHRIIRYVJXKSSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.54
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 116.562 cm^3
• 极化性: 37.58713 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4503477
• LogD (pH = 7.4): 2.4504538
• Log P: 2.450455