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

• ChemBase编号: 624822
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nnn(c1)C)NC(=O)Cn1ncc(c1)c1c(C(=O)NCC)cccc1
• Canonical SMILES: CCNC(=O)c1ccccc1c1cnn(c1)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C17H19N7O2/c1-3-18-17(26)14-7-5-4-6-13(14)12-8-19-24(9-12)11-16(25)20-15-10-23(2)22-21-15/h4-10H,3,11H2,1-2H3,(H,18,26)(H,20,25)
• InChIKey: KKAXZPHNMRTMIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.84466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0331364
• LogD (pH = 7.4): 1.0330337
• Log P: 1.0331825
• 摩尔折射率: 120.7571 cm^3
• 极化性: 36.790943 Å^3
• 极化表面积: 106.73 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: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.87
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6