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

• ChemBase编号: 841047
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1n[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C17H17N7/c1-11-8-17-20-14(13-6-4-3-5-7-13)9-16(24(17)23-11)18-10-15-19-12(2)21-22-15/h3-9,18H,10H2,1-2H3,(H,19,21,22)
• InChIKey: WTPUTWYLGGDAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-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): 2.5889363
• LogD (pH = 7.4): 2.5802708
• Log P: 2.5897171
• 摩尔折射率: 104.0019 cm^3
• 极化性: 35.35607 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: 1.95
• LOG S: -3.19
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4