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

• ChemBase编号: 843632
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-9-5-10(2)21-15(18-9)6-14(19-21)16(22)20-7-12(11-3-4-11)13(8-20)17(23)24/h5-6,11-13H,3-4,7-8H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: DBQWFKIBBVVDFS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.5678566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8417157
• LogD (pH = 7.4): -2.2690918
• Log P: 1.085031
• 摩尔折射率: 97.4605 cm^3
• 极化性: 32.620975 Å^3
• 极化表面积: 87.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.83
• 极化表面积: 87.8 Å^2