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

• ChemBase编号: 477512
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n12c(nc(cc1NCCc1ncnn1C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1ncnn1C)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-13-10-18-22-15(14-6-4-3-5-7-14)11-17(25(18)23-13)19-9-8-16-20-12-21-24(16)2/h3-7,10-12,19H,8-9H2,1-2H3
• InChIKey: VAJUSIRVIBRRRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1545026
• LogD (pH = 7.4): 2.155468
• Log P: 2.1554804
• 摩尔折射率: 119.2929 cm^3
• 极化性: 37.119728 Å^3
• 极化表面积: 72.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.44
• 极化表面积: 72.93 Å^2