1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 674788
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCCCSCc1ccco1)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-19-13(3)15(12(2)18-19)16(20)17-8-6-10-22-11-14-7-5-9-21-14/h5,7,9H,4,6,8,10-11H2,1-3H3,(H,17,20)
• InChIKey: VXHSEXDSGIZMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-{3-[(2-furylmethyl)thio]propyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6959711
• LogD (pH = 7.4): 1.6964264
• Log P: 1.6964324
• 摩尔折射率: 102.4703 cm^3
• 极化性: 34.003036 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.8
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8