N-[(3S,4R)-4-propyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 617956
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C15H21N5O3S/c1-3-5-11-9-19(10-13(11)18-24(2,22)23)15(21)12-8-14-16-6-4-7-20(14)17-12/h4,6-8,11,13,18H,3,5,9-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: OQTLHFIIHULBMS-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17037578
• LogD (pH = 7.4): 0.17009628
• Log P: 0.17037973
• 摩尔折射率: 99.453 cm^3
• 极化性: 34.63917 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.23
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4