N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 770019
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(c(nn(c1)C)C)CNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C13H17N3O2S/c1-9-10(7-16(2)15-9)6-14-13(17)12-5-4-11(18-12)8-19-3/h4-5,7H,6,8H2,1-3H3,(H,14,17)
• InChIKey: DTTUMPMYJKUKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.796762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0259266
• LogD (pH = 7.4): 1.0266256
• Log P: 1.0266347
• 摩尔折射率: 88.0585 cm^3
• 极化性: 28.569239 Å^3
• 极化表面积: 60.06 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: 1.05
• LOG S: -4.62
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4