({4-[1-(cyclohexylmethyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 346513
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c1(c2nc(sc2)CN(C)C)n(nc(n1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1scc(n1)c1nc(nn1CC1CCCCC1)C)C
• InChI: InChI=1S/C16H25N5S/c1-12-17-16(14-11-22-15(18-14)10-20(2)3)21(19-12)9-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3
• InChIKey: XAFWCTXDLALJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7349691
• LogD (pH = 7.4): 3.151243
• Log P: 3.3203313
• 摩尔折射率: 112.3126 cm^3
• 极化性: 35.209732 Å^3
• 极化表面积: 46.84 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: 3.29
• LOG S: -3.33
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5