N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 494596
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NCc1c(n(nc1)CC)C)c1ccccc1)ccn2
• Canonical SMILES: CCn1ncc(c1C)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-3-24-14(2)16(13-22-24)12-20-19-11-17(15-7-5-4-6-8-15)23-18-9-10-21-25(18)19/h4-11,13,20H,3,12H2,1-2H3
• InChIKey: ZAASQWNXSAIVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9565558
• LogD (pH = 7.4): 2.9568167
• Log P: 2.95682
• 摩尔折射率: 121.3992 cm^3
• 极化性: 38.094837 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.15
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5