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

• ChemBase编号: 661062
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H22N6O2/c1-14-5-2-3-7-18(14)25-11-15(10-21-25)9-20-19(26)17-13-24(23-22-17)12-16-6-4-8-27-16/h2-3,5,7,10-11,13,16H,4,6,8-9,12H2,1H3,(H,20,26)
• InChIKey: UHOHVHVWGGVHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.594836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.222667
• LogD (pH = 7.4): 2.222674
• Log P: 2.2226987
• 摩尔折射率: 113.1917 cm^3
• 极化性: 38.481617 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.45
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6