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

• ChemBase编号: 473702
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n(cnn1)CCC)CC
• Canonical SMILES: CCCn1cnnc1CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H23N7/c1-5-7-22-10-18-20-15(22)9-17-14-8-13(6-2)19-16-11(3)12(4)21-23(14)16/h8,10,17H,5-7,9H2,1-4H3
• InChIKey: QCTQPRWLQZKYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[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): 1.5130262
• LogD (pH = 7.4): 1.5134581
• Log P: 1.5134636
• 摩尔折射率: 103.3517 cm^3
• 极化性: 33.47127 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: 2.52
• LOG S: -3.64
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6