3-(3-fluorophenoxy)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidine

• ChemBase编号: 431364
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(C1)Oc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OC1CN(C1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-12(2)17-9-19(24-18(21-17)7-13(3)22-24)23-10-16(11-23)25-15-6-4-5-14(20)8-15/h4-9,12,16H,10-11H2,1-3H3
• InChIKey: NCAGBNSBGKBXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxy)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidine
• IUPAC传统名: 3-(3-fluorophenoxy)-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• 别名: 7-[3-(3-fluorophenoxy)-1-azetidinyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.031199
• LogD (pH = 7.4): 4.031559
• Log P: 4.0315638
• 摩尔折射率: 104.3097 cm^3
• 极化性: 35.46416 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 3.54
• LOG S: -4.71
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4