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

• ChemBase编号: 333497
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1cc(ccc1)C)CNS(=O)(=O)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CNS(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C18H27N5O2S/c1-14-5-4-6-16(11-14)23-18(13-19-26(3,24)25)20-17(21-23)12-15-7-9-22(2)10-8-15/h4-6,11,15,19H,7-10,12-13H2,1-3H3
• InChIKey: WJIPOQUUURWLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.127149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4535191
• LogD (pH = 7.4): 0.23495883
• Log P: 1.4982054
• 摩尔折射率: 104.406 cm^3
• 极化性: 40.88822 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5