3-methyl-4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2,5-oxadiazole

• ChemBase编号: 677097
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12c(cnn1cc(cn2)CN1C(c2nonc2C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-14-19(24-27-23-14)18-8-5-9-25(18)12-15-10-21-20-17(11-22-26(20)13-15)16-6-3-2-4-7-16/h2-4,6-7,10-11,13,18H,5,8-9,12H2,1H3
• InChIKey: RNKBSGPRGGJLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• 别名: 6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2006449
• LogD (pH = 7.4): 2.3132935
• Log P: 2.385509
• 摩尔折射率: 113.7913 cm^3
• 极化性: 39.805687 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.42
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4