(3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 726078
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C19H19N5O3/c1-11-7-12(2)24-17(21-11)8-16(22-24)18(25)23-9-13(14(10-23)19(26)27)15-5-3-4-6-20-15/h3-8,13-14H,9-10H2,1-2H3,(H,26,27)/t13-,14-/m1/s1
• InChIKey: QAAZFFZARMZHDY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3311777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1012548
• LogD (pH = 7.4): -2.4394622
• Log P: -0.21684057
• 摩尔折射率: 107.5763 cm^3
• 极化性: 36.50449 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -1.4
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3