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

• ChemBase编号: 372154
• 分子式: C17H15F3N6
• 平均质量: 360.3364096
• 单一同位素质量: 360.13102917
• SMILES: n12c(nc(cc1NCc1nc3c(n1C)ccc(C(F)(F)F)c3)C)ccn2
• Canonical SMILES: Cc1cc(NCc2nc3c(n2C)ccc(c3)C(F)(F)F)n2c(n1)ccn2
• InChI: InChI=1S/C17H15F3N6/c1-10-7-15(26-14(23-10)5-6-22-26)21-9-16-24-12-8-11(17(18,19)20)3-4-13(12)25(16)2/h3-8,21H,9H2,1-2H3
• InChIKey: YXZPMQUEAIXXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4710193
• LogD (pH = 7.4): 2.5310085
• Log P: 2.5318341
• 摩尔折射率: 101.5327 cm^3
• 极化性: 33.82384 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.64
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4