N-(1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 786631
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N1CC(NC(=O)C)CC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)23-25-19(24-10-9-17(12-24)21-15(3)26)11-18(22-20(13)25)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,21,26)
• InChIKey: KVPIPUAHBINCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.541221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.49797
• LogD (pH = 7.4): 2.498236
• Log P: 2.4982393
• 摩尔折射率: 111.8126 cm^3
• 极化性: 39.52821 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3