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

• ChemBase编号: 821552
• 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)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C17H19N7O3/c1-23-18-8-15(22-23)21-16(25)10-24-9-13(7-19-24)12-4-3-5-14(6-12)20-17(26)11-27-2/h3-9H,10-11H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: OCDKKJQUNQAYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.823748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3707747
• LogD (pH = 7.4): 0.37066665
• Log P: 0.37082273
• 摩尔折射率: 123.9214 cm^3
• 极化性: 37.68921 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: 0.09
• LOG S: -3.28
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 7