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

• ChemBase编号: 530500
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(C(c1nccs1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C(c1nccs1)C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-6-20-11(3)14(10(2)18-20)17-13(21)9-19(5)12(4)15-16-7-8-22-15/h7-8,12H,6,9H2,1-5H3,(H,17,21)
• InChIKey: OGGYDGDWSITWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9563529
• LogD (pH = 7.4): 1.2381251
• Log P: 1.2432507
• 摩尔折射率: 101.3851 cm^3
• 极化性: 33.58966 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.43
• LOG S: -1.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6