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

• ChemBase编号: 785716
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12c(cnn1cc(cn2)CN1C(c2noc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-10-19(24-27-15)20-8-5-9-25(20)13-16-11-22-21-18(12-23-26(21)14-16)17-6-3-2-4-7-17/h2-4,6-7,10-12,14,20H,5,8-9,13H2,1H3
• InChIKey: XECKDPCOZSWQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 6-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-3-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): 1.9003301
• LogD (pH = 7.4): 3.129852
• Log P: 3.2294002
• 摩尔折射率: 115.4209 cm^3
• 极化性: 40.686802 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.69
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4