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

• ChemBase编号: 723634
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1ccc(SCC(=O)N)cc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc(cc1)SCC(=O)N
• InChI: InChI=1S/C16H17N7O2S/c1-22-18-7-15(21-22)20-16(25)9-23-8-12(6-19-23)11-2-4-13(5-3-11)26-10-14(17)24/h2-8H,9-10H2,1H3,(H2,17,24)(H,20,21,25)
• InChIKey: FJDQLDFHWKGNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenyl]sulfanyl}acetamide
• IUPAC传统名: 2-{[4-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}pyrazol-4-yl)phenyl]sulfanyl}acetamide
• 别名: 2-(4-{4-[(2-amino-2-oxoethyl)thio]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: 10.827717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2951095
• LogD (pH = 7.4): 0.29500318
• Log P: 0.29515785
• 摩尔折射率: 123.4183 cm^3
• 极化性: 38.197697 Å^3
• 极化表面积: 120.72 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 7