4-{[bis(prop-2-en-1-yl)amino]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 765578
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(ncn(n1)C)NC(=O)c1ccc(CN(CC=C)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)C(=O)Nc1ncn(n1)C)CC=C
• InChI: InChI=1S/C17H21N5O/c1-4-10-22(11-5-2)12-14-6-8-15(9-7-14)16(23)19-17-18-13-21(3)20-17/h4-9,13H,1-2,10-12H2,3H3,(H,19,20,23)
• InChIKey: PYDUKNQDAKRUSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.54358953
• LogD (pH = 7.4): 2.2888803
• Log P: 2.8891535
• 摩尔折射率: 106.4831 cm^3
• 极化性: 34.557957 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.930184
• 质子受体: 4