N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680207
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1ccccc1C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)25(11-16-9-20-23(4)10-16)19(26)18-13-24(22-21-18)12-17-8-6-5-7-15(17)3/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: XWUJGRZTHCYPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(2-methylphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-methylbenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 2.867603
• LogD (pH = 7.4): 2.8676825
• Log P: 2.8676834
• 摩尔折射率: 124.1554 cm^3
• 极化性: 37.753468 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: 1.75
• LOG S: -3.7
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5