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

• ChemBase编号: 368778
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H28N6O/c1-19-15-20(2)31(27-19)23-13-7-11-22(16-23)17-29(3)25(32)24-18-30(28-26-24)14-8-12-21-9-5-4-6-10-21/h4-7,9-11,13,15-16,18H,8,12,14,17H2,1-3H3
• InChIKey: FJUXDVJJTNBAOO-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-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1-(3-phenylpropyl)-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): 4.3016844
• LogD (pH = 7.4): 4.3029823
• Log P: 4.302999
• 摩尔折射率: 138.5023 cm^3
• 极化性: 47.942436 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.82
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8