N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide

• ChemBase编号: 688424
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(NC(=O)c2cc(CN(CCO)C)ccc2)cnn1CC
• Canonical SMILES: OCCN(Cc1cccc(c1)C(=O)Nc1cnn(n1)CC)C
• InChI: InChI=1S/C15H21N5O2/c1-3-20-16-10-14(18-20)17-15(22)13-6-4-5-12(9-13)11-19(2)7-8-21/h4-6,9-10,21H,3,7-8,11H2,1-2H3,(H,17,18,22)
• InChIKey: UBYJTEUXQFBZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.617961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4385188
• LogD (pH = 7.4): 0.3245959
• Log P: 1.0198509
• 摩尔折射率: 99.3206 cm^3
• 极化性: 31.984463 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.03
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7