N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 715223
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C16H16N4O2S/c1-11-9-15(20(19-11)14-5-3-4-8-17-14)18-16(21)13-7-6-12(22-13)10-23-2/h3-9H,10H2,1-2H3,(H,18,21)
• InChIKey: HZCIHUONHLKIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.221286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4435635
• LogD (pH = 7.4): 2.4436998
• Log P: 2.4437644
• 摩尔折射率: 91.8725 cm^3
• 极化性: 33.843723 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.72
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5