5-(4-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 404037
• 分子式: C18H16FN5S
• 平均质量: 353.4165432
• 单一同位素质量: 353.11104476
• SMILES: n12c(nc(cc1NCCc1c(ncs1)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCCc2scnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H16FN5S/c1-12-16(25-11-21-12)6-8-20-18-10-15(13-2-4-14(19)5-3-13)23-17-7-9-22-24(17)18/h2-5,7,9-11,20H,6,8H2,1H3
• InChIKey: DRNSHKSFOALGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]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): 3.3250487
• LogD (pH = 7.4): 3.3265371
• Log P: 3.326556
• 摩尔折射率: 107.2633 cm^3
• 极化性: 36.85425 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.51
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5