N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 473195
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: CCn1nc(c(c1C)CNc1nncc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN6/c1-4-24-12(3)15(11(2)23-24)9-19-17-21-16(10-20-22-17)13-5-7-14(18)8-6-13/h5-8,10H,4,9H2,1-3H3,(H,19,21,22)
• InChIKey: YDCPZOFEJJBVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.722775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2353003
• LogD (pH = 7.4): 2.2373517
• Log P: 2.2373798
• 摩尔折射率: 105.7118 cm^3
• 极化性: 34.766003 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.37
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4