2-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 494771
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NCCn1ncc(c1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cnn(c1)CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-14-12-21-24(13-14)9-8-20-18-11-17(16-6-4-3-5-7-16)22-19-10-15(2)23-25(18)19/h3-7,10-13,20H,8-9H2,1-2H3
• InChIKey: RBJPAONSEDQHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-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): 3.1220446
• LogD (pH = 7.4): 3.1224842
• Log P: 3.12249
• 摩尔折射率: 120.61 cm^3
• 极化性: 38.01837 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: 3.36
• LOG S: -4.49
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5