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

• ChemBase编号: 721917
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCCn1cnnc1CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-3-9-25-13-21-23-19(25)12-20-17-11-16(15-7-5-4-6-8-15)22-18-10-14(2)24-26(17)18/h4-8,10-11,13,20H,3,9,12H2,1-2H3
• InChIKey: QDKJVUQTXKIEHW-UHFFFAOYSA-N

名称和登记号

名称

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

• 摩尔折射率: 113.8563 cm^3
• 极化性: 39.05071 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2007709
• LogD (pH = 7.4): 2.2012064
• Log P: 2.201212

Provided by Chembridge

• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.19