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

• ChemBase编号: 341098
• 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)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-19(18-14-25(23-22-18)13-17-7-4-8-27-17)20-9-16-10-21-24(12-16)11-15-5-2-1-3-6-15/h1-3,5-6,10,12,14,17H,4,7-9,11,13H2,(H,20,26)
• InChIKey: RUBZMSVUMOEDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-benzyl-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: 11.6005945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7757237
• LogD (pH = 7.4): 1.775767
• Log P: 1.775792
• 摩尔折射率: 123.3048 cm^3
• 极化性: 37.81997 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -5.09
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7