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

• ChemBase编号: 677960
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H17N5O3/c1-11-13(8-20-16-4-7-21-23(11)16)17(24)22-9-14(15(10-22)18(25)26)12-2-5-19-6-3-12/h2-8,14-15H,9-10H2,1H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: LTZZNOCULMIWMP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4578726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4249126
• LogD (pH = 7.4): -2.9536266
• Log P: -0.864754
• 摩尔折射率: 103.8317 cm^3
• 极化性: 34.74235 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: -0.32
• LOG S: -1.5
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3