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

• ChemBase编号: 319572
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(nc(cc1C)C)c1cc(CN(c2nc(c3oc(cc3)C)cnn2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H22N6O/c1-14-10-15(2)27(25-14)18-7-5-6-17(11-18)13-26(4)21-23-19(12-22-24-21)20-9-8-16(3)28-20/h5-12H,13H2,1-4H3
• InChIKey: DJTYRDJTFYXALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-5-(5-methyl-2-furyl)-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): 3.2895823
• LogD (pH = 7.4): 3.2908854
• Log P: 3.2909021
• 摩尔折射率: 111.9805 cm^3
• 极化性: 42.275433 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: 4.16
• LOG S: -6.2
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5