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

• ChemBase编号: 792962
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(n(nc(n1)C)C1Cc2c(C1)cccc2)c1nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)c1nc(nn1C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C18H21N5S/c1-12-19-18(16-11-24-17(20-16)10-22(2)3)23(21-12)15-8-13-6-4-5-7-14(13)9-15/h4-7,11,15H,8-10H2,1-3H3
• InChIKey: OHWGSTFQOHJPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: ({4-[1-(2,3-dihydro-1H-inden-2-yl)-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): 1.8149945
• LogD (pH = 7.4): 3.2302926
• Log P: 3.3988926
• 摩尔折射率: 118.915 cm^3
• 极化性: 37.279575 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4