N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 529069
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN(C(=O)c1nnn(c1)Cc1ccccc1C)C)C
• InChI: InChI=1S/C24H26N6O/c1-17-8-5-6-10-21(17)15-29-16-23(25-27-29)24(31)28(4)14-20-9-7-11-22(13-20)30-19(3)12-18(2)26-30/h5-13,16H,14-15H2,1-4H3
• InChIKey: UNKOJYYMJUFPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1-(2-methylbenzyl)-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): 4.0818763
• LogD (pH = 7.4): 4.0831738
• Log P: 4.0831904
• 摩尔折射率: 134.1875 cm^3
• 极化性: 46.096573 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6