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

• ChemBase编号: 394144
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1n(c(cc1CNc1nc(c2ccc(cc2)C2CCCCC2)cnn1)C)C
• Canonical SMILES: Cn1nc(cc1C)CNc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H26N6/c1-15-12-19(26-27(15)2)13-22-21-24-20(14-23-25-21)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H,22,24,25)
• InChIKey: MJYROHGALVPMSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.885993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8027093
• LogD (pH = 7.4): 3.8029442
• Log P: 3.8029609
• 摩尔折射率: 121.8247 cm^3
• 极化性: 41.76937 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.93
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5