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

• ChemBase编号: 440288
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2ccc(cc2)OC)cnn1)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O/c1-12-9-14(3)24(23-12)11-13(2)20-18-21-17(10-19-22-18)15-5-7-16(25-4)8-6-15/h5-10,13H,11H2,1-4H3,(H,20,21,22)
• InChIKey: FRJGMPVKUMJIDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.845095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0709057
• LogD (pH = 7.4): 2.0739806
• Log P: 2.0740216
• 摩尔折射率: 111.1052 cm^3
• 极化性: 37.633873 Å^3
• 极化表面积: 77.75 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: 3.04
• LOG S: -4.74
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5