N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 563988
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1[nH]nc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H15N7/c1-11-19-14(22-21-11)10-17-16-9-13(12-5-3-2-4-6-12)20-15-7-8-18-23(15)16/h2-9,17H,10H2,1H3,(H,19,21,22)
• InChIKey: WUDCWZWLYKLRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 9.045516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3884923
• LogD (pH = 7.4): 2.3795466
• Log P: 2.3889892
• 摩尔折射率: 99.4104 cm^3
• 极化性: 33.59371 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.7
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4