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

• ChemBase编号: 819007
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1(ncc(c1)CN(C(=O)c1oc(cc1)CSC)C)c1ccccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3O2S/c1-20(18(22)17-9-8-16(23-17)13-24-2)11-14-10-19-21(12-14)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3
• InChIKey: RYEQVPXYUWIXRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7768676
• LogD (pH = 7.4): 2.7768986
• Log P: 2.776899
• 摩尔折射率: 97.822 cm^3
• 极化性: 37.12298 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6