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

• ChemBase编号: 511092
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCCn1nc(nc1C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCn1nc(nc1C)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-13-11-19-22-17(16-7-5-4-6-8-16)12-18(26(19)23-13)20-9-10-25-15(3)21-14(2)24-25/h4-8,11-12,20H,9-10H2,1-3H3
• InChIKey: PANBVVYPVHMDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7345502
• LogD (pH = 7.4): 2.7357922
• Log P: 2.735808
• 摩尔折射率: 123.808 cm^3
• 极化性: 38.883167 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5