1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-methylphenoxy)azetidine

• ChemBase编号: 638328
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCc1cc(N2CC(C2)Oc2cccc(c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N4O/c1-3-14-10-18(22-17(20-14)7-8-19-22)21-11-16(12-21)23-15-6-4-5-13(2)9-15/h4-10,16H,3,11-12H2,1-2H3
• InChIKey: PRDNXTBNSRFTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(3-methylphenoxy)azetidine
• 别名: 5-ethyl-7-[3-(3-methylphenoxy)-1-azetidinyl]pyrazolo[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): 3.7278805
• LogD (pH = 7.4): 3.727926
• Log P: 3.7279267
• 摩尔折射率: 99.9685 cm^3
• 极化性: 33.955997 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: 3.09
• LOG S: -4.09
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4