4-(1-methyl-1H-imidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 565790
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(nnn(c1)Cc1c2c(sc1)CCCC2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1csc2c1CCCC2
• InChI: InChI=1S/C15H17N5S/c1-19-7-6-16-15(19)13-9-20(18-17-13)8-11-10-21-14-5-3-2-4-12(11)14/h6-7,9-10H,2-5,8H2,1H3
• InChIKey: DOMMBFBYEUJJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3-triazole
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5568993
• LogD (pH = 7.4): 3.6247134
• Log P: 3.6256654
• 摩尔折射率: 105.0382 cm^3
• 极化性: 31.59742 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: 2.03
• LOG S: -3.12
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3