N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 429914
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C24H24N6O/c1-19-9-6-7-13-23(19)30-17-21(15-25-30)16-28(2)24(31)22-18-29(27-26-22)14-8-12-20-10-4-3-5-11-20/h3-13,15,17-18H,14,16H2,1-2H3/b12-8+
• InChIKey: ONFIVQRUXXFLQH-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]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): 4.3621435
• LogD (pH = 7.4): 4.362174
• Log P: 4.3621745
• 摩尔折射率: 134.7649 cm^3
• 极化性: 46.173454 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -6.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7