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

• ChemBase编号: 843911
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCc1ccccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCc2nncn2CCc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H19N7/c1-14-11-17(25-16(22-14)7-9-21-25)19-12-18-23-20-13-24(18)10-8-15-5-3-2-4-6-15/h2-7,9,11,13,19H,8,10,12H2,1H3
• InChIKey: XCOFWVSZPPGEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{[4-(2-phenylethyl)-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): 1.3017728
• LogD (pH = 7.4): 1.301938
• Log P: 1.3019402
• 摩尔折射率: 109.1871 cm^3
• 极化性: 35.774956 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: 2.2
• LOG S: -3.51
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6