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

• ChemBase编号: 761768
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1nnn(c1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C(C)C)C)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-13(2)25-15(4)17(14(3)21-25)11-23(5)19(26)18-12-24(22-20-18)16-9-7-6-8-10-16/h6-10,12-13H,11H2,1-5H3
• InChIKey: JUJUWMSBIRHCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-phenyl-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): 2.6168644
• LogD (pH = 7.4): 2.618656
• Log P: 2.6186788
• 摩尔折射率: 113.7011 cm^3
• 极化性: 38.41902 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5