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

• ChemBase编号: 467193
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(cnn1cc(cn2)CN1CC(C(=O)NC)CC1)c1ccccc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-20-19(25)16-7-8-23(13-16)11-14-9-21-18-17(10-22-24(18)12-14)15-5-3-2-4-6-15/h2-6,9-10,12,16H,7-8,11,13H2,1H3,(H,20,25)
• InChIKey: GWPRLOBGAOEAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4118263
• LogD (pH = 7.4): 0.34350687
• Log P: 1.4427776
• 摩尔折射率: 107.7983 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