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

• ChemBase编号: 452223
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C21H26N6O2/c1-15-10-16(2)27(23-15)18-7-4-6-17(11-18)12-25(3)21(28)20-14-26(24-22-20)13-19-8-5-9-29-19/h4,6-7,10-11,14,19H,5,8-9,12-13H2,1-3H3
• InChIKey: TUKLYNRNLLQOMC-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-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2625706
• LogD (pH = 7.4): 2.2638683
• Log P: 2.263885
• 摩尔折射率: 122.7884 cm^3
• 极化性: 42.077168 Å^3
• 极化表面积: 78.07 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: 0
• Log P: 1.57
• LOG S: -4.67
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6