1-[(4-methoxyphenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504565
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCc1ncsc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H17N5O2S/c1-23-14-4-2-12(3-5-14)8-21-9-15(19-20-21)16(22)17-7-6-13-10-24-11-18-13/h2-5,9-11H,6-8H2,1H3,(H,17,22)
• InChIKey: PEDNMSJDUPPNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7486597
• LogD (pH = 7.4): 1.748927
• Log P: 1.748949
• 摩尔折射率: 101.9955 cm^3
• 极化性: 34.088673 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.23
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6