N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 436864
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1oc(cc1)CSc1ncccn1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C(C)C)C)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C20H25N5O2S/c1-13(2)25-15(4)17(14(3)23-25)11-24(5)19(26)18-8-7-16(27-18)12-28-20-21-9-6-10-22-20/h6-10,13H,11-12H2,1-5H3
• InChIKey: IJFFCURUHNYROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3545308
• LogD (pH = 7.4): 2.3563905
• Log P: 2.356414
• 摩尔折射率: 123.8078 cm^3
• 极化性: 41.825535 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.54
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7