2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 531020
• 分子式: C11H17N7OS
• 平均质量: 295.36398
• 单一同位素质量: 295.1215292
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCSc1nncn1C
• InChI: InChI=1S/C11H17N7OS/c1-8-5-9(12)18(16-8)6-10(19)13-3-4-20-11-15-14-7-17(11)2/h5,7H,3-4,6,12H2,1-2H3,(H,13,19)
• InChIKey: VAXOFUSYZKJBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.724214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3361717
• LogD (pH = 7.4): -1.3134822
• Log P: -1.3131852
• 摩尔折射率: 90.9022 cm^3
• 极化性: 29.050312 Å^3
• 极化表面积: 103.65 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: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.15
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6