N-[2-(dimethylamino)ethyl]-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396088
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1nnn(c1)CCc1ccccc1)C)C
• InChI: InChI=1S/C16H23N5O/c1-19(2)11-12-20(3)16(22)15-13-21(18-17-15)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
• InChIKey: AOCUNLOCICCNHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1188108
• LogD (pH = 7.4): 0.63650566
• Log P: 1.7358516
• 摩尔折射率: 99.2049 cm^3
• 极化性: 32.957058 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7