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

• ChemBase编号: 764321
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2c(sc3c2cccc3)C)nnn(c1)Cc1n2c(nn1)CCC2
• Canonical SMILES: Cc1sc2c(c1c1nnn(c1)Cc1nnc3n1CCC3)cccc2
• InChI: InChI=1S/C17H16N6S/c1-11-17(12-5-2-3-6-14(12)24-11)13-9-22(21-18-13)10-16-20-19-15-7-4-8-23(15)16/h2-3,5-6,9H,4,7-8,10H2,1H3
• InChIKey: AFEYJHRIRDKGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-benzothiophen-3-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(2-methyl-1-benzothiophen-3-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• 别名: 3-{[4-(2-methyl-1-benzothien-3-yl)-1H-1,2,3-triazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.86674
• LogD (pH = 7.4): 2.8676414
• Log P: 2.867653
• 摩尔折射率: 105.8223 cm^3
• 极化性: 37.07812 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.58
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3