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

• ChemBase编号: 423415
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-25(16-14-21(27)19-12-6-3-7-13-19)22(28)20-17-26(24-23-20)15-8-11-18-9-4-2-5-10-18/h2-13,17,21,27H,14-16H2,1H3/b11-8+
• InChIKey: RARXCSBGDJFOLQ-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1925595
• LogD (pH = 7.4): 3.1925595
• Log P: 3.1925595
• 摩尔折射率: 122.1899 cm^3
• 极化性: 41.62786 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.91
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8