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

• ChemBase编号: 722475
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)CCN(C)C
• InChI: InChI=1S/C17H25N5O/c1-20(2)12-13-21(3)17(23)16-14-22(19-18-16)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3
• InChIKey: CHDFFAAACXCQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-phenylpropyl)-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): -0.67424214
• LogD (pH = 7.4): 1.0810744
• Log P: 2.1804204
• 摩尔折射率: 103.8059 cm^3
• 极化性: 34.798813 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.02
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8