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

• ChemBase编号: 656067
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NC(c1nc([nH]n1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N7/c1-11-12(2)25-26-17(20-13(3)18-21-14(4)23-24-18)10-16(22-19(11)26)15-8-6-5-7-9-15/h5-10,13,20H,1-4H3,(H,21,23,24)
• InChIKey: MNOOXNPRSQQRAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6133327
• LogD (pH = 7.4): 3.6041768
• Log P: 3.6140199
• 摩尔折射率: 113.537 cm^3
• 极化性: 38.961216 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: 2.76
• LOG S: -4.09
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4