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

• ChemBase编号: 523509
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(cnn1cc(cn2)CN1CC(NC(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14(25)22-17-7-8-23(13-17)11-15-9-20-19-18(10-21-24(19)12-15)16-5-3-2-4-6-16/h2-6,9-10,12,17H,7-8,11,13H2,1H3,(H,22,25)
• InChIKey: RFFANZGKLQHEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-{1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.423621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6999564
• LogD (pH = 7.4): 0.9018976
• Log P: 1.2116594
• 摩尔折射率: 107.4127 cm^3
• 极化性: 38.242638 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.73
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4