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

• ChemBase编号: 692376
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(cnn1cc(cn2)CN1C(c2c(onc2C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-15-21(16(2)28-25-15)20-9-6-10-26(20)13-17-11-23-22-19(12-24-27(22)14-17)18-7-4-3-5-8-18/h3-5,7-8,11-12,14,20H,6,9-10,13H2,1-2H3
• InChIKey: KCWGIDIQJWBOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 6-{[2-(3,5-dimethylisoxazol-4-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): 0.798775
• LogD (pH = 7.4): 2.5408454
• Log P: 3.1271093
• 摩尔折射率: 120.4595 cm^3
• 极化性: 42.44924 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: 1.49
• LOG S: -2.19
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4