N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 471447
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)CCN(C)C
• InChI: InChI=1S/C17H23N5O/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/h4-10,14H,11-13H2,1-3H3/b10-7+
• InChIKey: AKBSRWBWNJWBOJ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-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): -0.79755634
• LogD (pH = 7.4): 0.95776016
• Log P: 2.057106
• 摩尔折射率: 104.7685 cm^3
• 极化性: 34.786045 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: 0.36
• LOG S: -1.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7