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

• ChemBase编号: 726803
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2c(cc(cc2)OC)OC)cnn1)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-8-14(3)25(24-12)11-13(2)21-19-22-17(10-20-23-19)16-7-6-15(26-4)9-18(16)27-5/h6-10,13H,11H2,1-5H3,(H,21,22,23)
• InChIKey: MRQIHEDLQQCSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.779724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9133382
• LogD (pH = 7.4): 1.9163104
• Log P: 1.9163502
• 摩尔折射率: 117.5684 cm^3
• 极化性: 40.156147 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: 2.55
• LOG S: -4.38
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 5