4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 822111
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)Nc1nccc(n1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H20N8/c1-14-4-3-5-17(8-14)27-11-16(9-22-27)18-6-7-21-19(25-18)24-15(2)10-26-13-20-12-23-26/h3-9,11-13,15H,10H2,1-2H3,(H,21,24,25)
• InChIKey: ZFYXAWJHFHFCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methylphenyl)pyrazol-4-yl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.479464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.790929
• LogD (pH = 7.4): 2.7932222
• Log P: 2.7932515
• 摩尔折射率: 117.6145 cm^3
• 极化性: 40.44781 Å^3
• 极化表面积: 86.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.68
• 极化表面积: 86.34 Å^2