(2S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 669834
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(cnn1cc(cn2)CN1[C@H](C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H19N5O/c19-17(24)16-7-4-8-22(16)11-13-9-20-18-15(10-21-23(18)12-13)14-5-2-1-3-6-14/h1-3,5-6,9-10,12,16H,4,7-8,11H2,(H2,19,24)/t16-/m0/s1
• InChIKey: KRFOZMZASDHWIN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxamide
• 别名: 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.72869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13046889
• LogD (pH = 7.4): 1.414488
• Log P: 1.5303892
• 摩尔折射率: 102.6456 cm^3
• 极化性: 36.39801 Å^3
• 极化表面积: 76.52 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: -0.51
• LOG S: -2.42
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4