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

• ChemBase编号: 649615
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(nc(cc1C)C)CCNc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O3/c1-12-8-13(2)25(24-12)7-6-20-19-22-15(11-21-23-19)14-9-16(26-3)18(28-5)17(10-14)27-4/h8-11H,6-7H2,1-5H3,(H,20,22,23)
• InChIKey: ZDESGANUXUVUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34501
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3390145
• LogD (pH = 7.4): 1.3420645
• Log P: 1.342104
• 摩尔折射率: 119.6128 cm^3
• 极化性: 40.842815 Å^3
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.96
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 5