N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 614497
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1nc(sc1)SCC)CCCCC2
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H22N4OS2/c1-2-22-16-18-11(10-23-16)8-15(21)17-9-14-12-6-4-3-5-7-13(12)19-20-14/h10H,2-9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: TWSNNFCJWBUFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.511049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4087832
• LogD (pH = 7.4): 3.4089115
• Log P: 3.4089134
• 摩尔折射率: 95.8434 cm^3
• 极化性: 36.34087 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.97
• LOG S: -4.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6