2-(3-methylthiophen-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase编号: 553157
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c2c(ccs2)C)ncc1
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C14H15N5S/c1-10-4-8-20-13(10)14-15-5-7-18(14)9-12-17-16-11-3-2-6-19(11)12/h4-5,7-8H,2-3,6,9H2,1H3
• InChIKey: GDFDXGNFPDLXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylthiophen-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(3-methylthiophen-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][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): 1.4344648
• LogD (pH = 7.4): 1.6816679
• Log P: 1.6862532
• 摩尔折射率: 90.2855 cm^3
• 极化性: 29.767984 Å^3
• 极化表面积: 48.53 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: 1.0
• LOG S: -2.13
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3