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

• ChemBase编号: 736526
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)Cc1sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)Cc1ncnn1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H18N4S/c1-11-16(22-12(2)20-11)9-17-18-10-19-21(17)15-7-13-5-3-4-6-14(13)8-15/h3-6,10,15H,7-9H2,1-2H3
• InChIKey: GKXPIBPNFJULNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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): 2.8266912
• LogD (pH = 7.4): 2.8304002
• Log P: 2.8304477
• 摩尔折射率: 99.6702 cm^3
• 极化性: 33.05475 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.88
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3