3-(methoxymethyl)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine

• ChemBase编号: 352114
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-10-18-20-17(16-6-4-3-5-7-16)11-19(23(18)21-14)22-9-8-15(12-22)13-24-2/h3-7,10-11,15H,8-9,12-13H2,1-2H3
• InChIKey: JWEUUBXGAFQCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• IUPAC传统名: 3-(methoxymethyl)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• 别名: 7-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5-phenylpyrazolo[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): 3.0332088
• LogD (pH = 7.4): 3.0335243
• Log P: 3.0335283
• 摩尔折射率: 105.4049 cm^3
• 极化性: 37.263348 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: 2.6
• LOG S: -3.77
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4