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

• ChemBase编号: 337261
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCCc1n(cnn1)CC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCn1cnnc1CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-3-25-13-21-23-17(25)9-10-20-18-12-16(15-7-5-4-6-8-15)22-19-11-14(2)24-26(18)19/h4-8,11-13,20H,3,9-10H2,1-2H3
• InChIKey: ZETJQZIYDCVVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-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): 1.9146086
• LogD (pH = 7.4): 1.9156885
• Log P: 1.9157022
• 摩尔折射率: 114.0317 cm^3
• 极化性: 38.973515 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6