N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,4-dimethoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 385626
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1nc(c2c(cc(cc2)OC)OC)cnn1)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1cnnc(n1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H26N6O2/c1-27(13-19-15-7-5-4-6-8-17(15)24-25-19)21-23-18(12-22-26-21)16-10-9-14(28-2)11-20(16)29-3/h9-12H,4-8,13H2,1-3H3,(H,24,25)
• InChIKey: GLDPIMVKWXGJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,4-dimethoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,4-dimethoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(2,4-dimethoxyphenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 15.421275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3454187
• LogD (pH = 7.4): 3.3455722
• Log P: 3.3455741
• 摩尔折射率: 114.5433 cm^3
• 极化性: 43.189148 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.44
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 4