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

• ChemBase编号: 426373
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C18H19N7/c1-3-24-13-19-22-17(24)12-23(2)18-11-15(14-7-5-4-6-8-14)21-16-9-10-20-25(16)18/h4-11,13H,3,12H2,1-2H3
• InChIKey: ZVTKFQBLWASWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-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: 0
• LogD (pH = 5.5): 2.1824284
• LogD (pH = 7.4): 2.182583
• Log P: 2.182585
• 摩尔折射率: 108.9756 cm^3
• 极化性: 37.28766 Å^3
• 极化表面积: 64.14 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: 0
• Log P: 2.15
• LOG S: -3.47
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 5