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

• ChemBase编号: 754428
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1([nH]nc(c1)CNc1nc(c2c(cc(cc2)OC)OC)cnn1)C(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1cnnc(n1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)17-8-12(23-24-17)10-20-18-22-15(11-21-25-18)14-7-6-13(26-4)9-16(14)27-5/h6-9,11H,10H2,1-5H3,(H,23,24)(H,20,22,25)
• InChIKey: LJADCONQXCBGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.821418
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.514284
• LogD (pH = 7.4): 2.5144315
• Log P: 2.5144491
• 摩尔折射率: 106.7372 cm^3
• 极化性: 40.312202 Å^3
• 极化表面积: 97.84 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: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.82
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 5