N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 664274
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCSc1nc2c(o1)cccc2
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H18N4O2S/c1-3-20-11(2)12(10-18-20)15(21)17-8-9-23-16-19-13-6-4-5-7-14(13)22-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,21)
• InChIKey: VOEUVXSKXMXHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.232869
• LogD (pH = 7.4): 2.232913
• Log P: 2.2329137
• 摩尔折射率: 102.0243 cm^3
• 极化性: 35.19918 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 2.32
• LOG S: -3.59
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6