N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide

• ChemBase编号: 650681
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1([nH]nc(c1)CN(C(=O)Cc1nc(sc1)SCC)C)C1CC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C15H20N4OS2/c1-3-21-15-16-12(9-22-15)7-14(20)19(2)8-11-6-13(18-17-11)10-4-5-10/h6,9-10H,3-5,7-8H2,1-2H3,(H,17,18)
• InChIKey: CQHSXVNIIPPAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.068043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.594865
• LogD (pH = 7.4): 2.5950017
• Log P: 2.5950036
• 摩尔折射率: 90.9685 cm^3
• 极化性: 34.58158 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7