5-({2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole

• ChemBase编号: 766485
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c2n(ccn2)CCSc2[nH]nnc2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C17H19N5OS/c1-23-15-10-13-4-2-3-12(13)9-14(15)17-18-5-6-22(17)7-8-24-16-11-19-21-20-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21)
• InChIKey: HQPQCSKJKQMQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-({2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethyl}sulfanyl)-3H-1,2,3-triazole
• 别名: 5-({2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 7.570974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6833735
• LogD (pH = 7.4): 2.9041436
• Log P: 3.0050776
• 摩尔折射率: 106.7043 cm^3
• 极化性: 36.751972 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6