N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide

• ChemBase编号: 548806
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C15H20N4OS2/c1-3-21-15-16-10(9-22-15)7-14(20)19(2)8-13-11-5-4-6-12(11)17-18-13/h9H,3-8H2,1-2H3,(H,17,18)
• InChIKey: LCHQZUOGWFONRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.661929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6910076
• LogD (pH = 7.4): 2.6917937
• Log P: 2.6918037
• 摩尔折射率: 91.4825 cm^3
• 极化性: 34.50518 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6