3-({5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 590383
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(C3Cc4c(C3)cccc4)ccn2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H17N5OS/c1-23-12-21-22-19(23)26-17-7-6-16(25-17)18-20-8-9-24(18)15-10-13-4-2-3-5-14(13)11-15/h2-9,12,15H,10-11H2,1H3
• InChIKey: PXSAANFSTDCABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-({5-[1-(2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-1,2,4-triazole
• 别名: 3-({5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-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): 3.30266
• LogD (pH = 7.4): 3.3821685
• Log P: 3.3833034
• 摩尔折射率: 113.2278 cm^3
• 极化性: 38.801956 Å^3
• 极化表面积: 61.67 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: 2.94
• LOG S: -4.36
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4