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

• ChemBase编号: 511248
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)CSc1nc(n[nH]1)CC)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C14H20N6OS/c1-3-12-15-14(19-18-12)22-8-13(21)20(2)7-11-9-5-4-6-10(9)16-17-11/h3-8H2,1-2H3,(H,16,17)(H,15,18,19)
• InChIKey: MYRRUEBULSRZKU-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-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7893283
• LogD (pH = 7.4): 1.7347622
• Log P: 1.7908741
• 摩尔折射率: 88.8857 cm^3
• 极化性: 32.58683 Å^3
• 极化表面积: 90.56 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: 1.02
• LOG S: -2.4
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6