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

• ChemBase编号: 718875
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(Cc1onc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(N(Cc2onc(c2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H16FN5O/c1-12-9-15(25-22-12)11-23(2)18-10-16(13-3-5-14(19)6-4-13)21-17-7-8-20-24(17)18/h3-10H,11H2,1-2H3
• InChIKey: IIYKOPQHOBGJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1664321
• LogD (pH = 7.4): 3.1664743
• Log P: 3.1664748
• 摩尔折射率: 102.9597 cm^3
• 极化性: 35.145973 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4