1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 774766
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(c2c(sc3c2cccc3)C)nnn(c1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1nnc(c1)c1c(C)sc2c1cccc2
• InChI: InChI=1S/C17H17N5S/c1-3-21-9-13(8-18-21)10-22-11-15(19-20-22)17-12(2)23-16-7-5-4-6-14(16)17/h4-9,11H,3,10H2,1-2H3
• InChIKey: LAQGGSKDMLIYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methyl-1-benzothiophen-3-yl)-1,2,3-triazole
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-1-benzothien-3-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): 4.084256
• LogD (pH = 7.4): 4.0843315
• Log P: 4.0843325
• 摩尔折射率: 114.7436 cm^3
• 极化性: 36.93399 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: 4.25
• LOG S: -5.19
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4