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

• ChemBase编号: 433587
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1(ncc(c1)CN(c1nc(c2oc(cc2)C)cnn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1nncc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C19H17FN6O/c1-13-3-8-18(27-13)17-10-21-24-19(23-17)25(2)11-14-9-22-26(12-14)16-6-4-15(20)5-7-16/h3-10,12H,11H2,1-2H3
• InChIKey: LOROFNRLFIRSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): 3.1026356
• LogD (pH = 7.4): 3.102672
• Log P: 3.1026726
• 摩尔折射率: 102.4557 cm^3
• 极化性: 38.394028 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: 3.96
• LOG S: -5.65
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5