1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 415865
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: n1(C2Cc3c(C2)cccc3)c(ncn1)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H18N4S/c1-12-16(22-11-19-12)6-7-17-18-10-20-21(17)15-8-13-4-2-3-5-14(13)9-15/h2-5,10-11,15H,6-9H2,1H3
• InChIKey: WSFKWHRIXFPYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1496987
• LogD (pH = 7.4): 3.1519232
• Log P: 3.1519518
• 摩尔折射率: 99.9845 cm^3
• 极化性: 33.057198 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.67
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4