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

• ChemBase编号: 469658
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(c1c(cco1)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1occc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H17N3O2/c1-13-8-11-22-16(13)17(21)19(2)12-14-4-6-15(7-5-14)20-10-3-9-18-20/h3-11H,12H2,1-2H3
• InChIKey: VDJDJJIVTLQHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• 别名: N,3-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6551406
• LogD (pH = 7.4): 2.6551971
• Log P: 2.6551979
• 摩尔折射率: 85.3362 cm^3
• 极化性: 32.14323 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.52
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4