1-[cyclohexyl(thiophen-2-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 366558
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1(nnc(c1)c1n(ccn1)C)C(c1sccc1)C1CCCCC1
• Canonical SMILES: Cn1ccnc1c1nnn(c1)C(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C17H21N5S/c1-21-10-9-18-17(21)14-12-22(20-19-14)16(15-8-5-11-23-15)13-6-3-2-4-7-13/h5,8-13,16H,2-4,6-7H2,1H3
• InChIKey: FIDFJVUXZYJGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(thiophen-2-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[cyclohexyl(thiophen-2-yl)methyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[cyclohexyl(2-thienyl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-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): 4.2787933
• LogD (pH = 7.4): 4.3465114
• Log P: 4.3474617
• 摩尔折射率: 112.8172 cm^3
• 极化性: 35.44262 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4