(3S,4R)-4-(2-methylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 857899
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H20N4O3/c1-12-5-3-4-6-14(12)16-10-23(11-17(16)20(26)27)19(25)15-9-21-18-7-8-22-24(18)13(15)2/h3-9,16-17H,10-11H2,1-2H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: SCYHHPYQWGYVJD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8312106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27203616
• LogD (pH = 7.4): -1.3020846
• Log P: 1.947174
• 摩尔折射率: 111.0298 cm^3
• 极化性: 37.36711 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3