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

• ChemBase编号: 686723
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-10-18-21-17(15-6-4-3-5-7-15)11-19(24(18)22-13)23-9-8-16(12-23)20-14(2)25/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,20,25)
• InChIKey: GMHPZCVUMALWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9844991
• LogD (pH = 7.4): 1.9848139
• Log P: 1.984818
• 摩尔折射率: 106.7714 cm^3
• 极化性: 37.766117 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: 2.3
• LOG S: -3.61
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3