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

• ChemBase编号: 712479
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(c2c(cc(cc2)OC)OC)cnn1
• Canonical SMILES: COc1ccc(c(c1)OC)c1cnnc(n1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H24N6O2/c1-6-25-13(3)16(12(2)24-25)10-20-19-22-17(11-21-23-19)15-8-7-14(26-4)9-18(15)27-5/h7-9,11H,6,10H2,1-5H3,(H,20,22,23)
• InChIKey: MJKTZTQHWUHPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.660734
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7773405
• LogD (pH = 7.4): 1.779308
• Log P: 1.7793354
• 摩尔折射率: 118.4218 cm^3
• 极化性: 40.15224 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.86
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4