N-methyl-2-[4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenoxy]acetamide

• ChemBase编号: 668627
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1ccc(OCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)COc1ccc(cc1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C17H19N7O3/c1-18-17(26)11-27-14-5-3-12(4-6-14)13-7-20-24(9-13)10-16(25)21-15-8-19-23(2)22-15/h3-9H,10-11H2,1-2H3,(H,18,26)(H,21,22,25)
• InChIKey: PGFIMUNICPIIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenoxy]acetamide
• IUPAC传统名: N-methyl-2-[4-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}pyrazol-4-yl)phenoxy]acetamide
• 别名: 2-(4-{4-[2-(methylamino)-2-oxoethoxy]phenyl}-1H-pyrazol-1-yl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.044230733
• LogD (pH = 7.4): 0.044124715
• Log P: 0.044279404
• 摩尔折射率: 121.8717 cm^3
• 极化性: 37.68302 Å^3
• 极化表面积: 115.96 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 7