1-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 448640
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nnn(c1)CCNCc1ccc(cc1)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1ccc(cc1)CNCCn1nnc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-25-15-6-4-14(5-7-15)11-19-8-9-23-13-17(21-22-23)18(24)20-12-16-3-2-10-26-16/h2-7,10,13,19H,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: YWRRKIYKFNSPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(4-methoxybenzyl)amino]ethyl}-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.56815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67270935
• LogD (pH = 7.4): 0.85969657
• Log P: 2.3201497
• 摩尔折射率: 112.2242 cm^3
• 极化性: 38.296738 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -4.04
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8