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

• ChemBase编号: 422251
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H19N3O2S/c1-20(18(22)17-8-7-16(23-17)13-24-2)12-14-5-3-6-15(11-14)21-10-4-9-19-21/h3-11H,12-13H2,1-2H3
• InChIKey: MIFYHIXLVIZIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7768419
• LogD (pH = 7.4): 2.7768984
• Log P: 2.776899
• 摩尔折射率: 97.822 cm^3
• 极化性: 37.122692 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
• 质子受体: 2

Provided by Chembridge

• 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
• 质子受体: 3