N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 400094
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-24-17(8-10-20-24)16(13-26-2)23-19-12-15(14-6-4-3-5-7-14)22-18-9-11-21-25(18)19/h3-12,16,23H,13H2,1-2H3
• InChIKey: NQCFNXPMZXXGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 19.954163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3331041
• LogD (pH = 7.4): 2.3332415
• Log P: 2.3332434
• 摩尔折射率: 122.0921 cm^3
• 极化性: 38.85077 Å^3
• 极化表面积: 69.27 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 6