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

• ChemBase编号: 529363
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1oc(cc1)CSc1ncccn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H20N6O2S/c1-12(2)23-11-20-21-15(23)9-22(3)16(24)14-6-5-13(25-14)10-26-17-18-7-4-8-19-17/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: IKRKHBRVAFKELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8153623
• LogD (pH = 7.4): 0.81554115
• Log P: 0.8155434
• 摩尔折射率: 102.5579 cm^3
• 极化性: 37.46616 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7