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

• ChemBase编号: 562970
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C19H20N6/c1-23(11-9-15-13-21-24(2)14-15)19-12-17(16-6-4-3-5-7-16)22-18-8-10-20-25(18)19/h3-8,10,12-14H,9,11H2,1-2H3
• InChIKey: TVRGMKIQNHZIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-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: 0
• LogD (pH = 5.5): 3.324219
• LogD (pH = 7.4): 3.3243756
• Log P: 3.3243775
• 摩尔折射率: 120.4907 cm^3
• 极化性: 38.098846 Å^3
• 极化表面积: 51.25 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: 0
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5