5-(2,5-dimethylfuran-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 416213
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(oc(c1)C)C)c1nc(N(Cc2ccc(n3nccc3)cc2)C)nnc1
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C20H20N6O/c1-14-11-18(15(2)27-14)19-12-21-24-20(23-19)25(3)13-16-5-7-17(8-6-16)26-10-4-9-22-26/h4-12H,13H2,1-3H3
• InChIKey: PNWTUXHDSCKBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2,5-dimethyl-3-furyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2394416
• LogD (pH = 7.4): 3.2395298
• Log P: 3.2395308
• 摩尔折射率: 107.5115 cm^3
• 极化性: 40.509403 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.29
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5