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

• ChemBase编号: 409295
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1n(c(cc1CNc1nc(c2c(cc(cc2)OC)OC)cnn1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-11-7-12(22-23(11)2)9-18-17-20-15(10-19-21-17)14-6-5-13(24-3)8-16(14)25-4/h5-8,10H,9H2,1-4H3,(H,18,20,21)
• InChIKey: PJBOLEXOCMURLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.824531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3724592
• LogD (pH = 7.4): 1.3726115
• Log P: 1.3726292
• 摩尔折射率: 108.5595 cm^3
• 极化性: 36.55216 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4