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

• ChemBase编号: 355788
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nncc(n1)c1ccc(cc1OC)OC)C
• InChI: InChI=1S/C19H24N6O2/c1-5-6-13-9-14(23-22-13)12-25(2)19-21-17(11-20-24-19)16-8-7-15(26-3)10-18(16)27-4/h7-11H,5-6,12H2,1-4H3,(H,22,23)
• InChIKey: MSWAJFPJXWXBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399946
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8511252
• LogD (pH = 7.4): 2.8513076
• Log P: 2.85131
• 摩尔折射率: 106.7033 cm^3
• 极化性: 40.312824 Å^3
• 极化表面积: 89.05 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.58
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 4