N-[(3S,4R)-1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 771774
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: n12c(=O)c(C(=O)N3C[C@H]([C@H](NS(=O)(=O)C)C3)C(C)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H23N5O4S/c1-9(2)12-7-20(8-13(12)19-26(4,24)25)15(22)11-6-17-14-5-10(3)18-21(14)16(11)23/h5-6,9,12-13,17,19H,7-8H2,1-4H3/t12-,13+/m0/s1
• InChIKey: TZBMHBCDBHJSNQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.276269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8594026
• LogD (pH = 7.4): -0.85991645
• Log P: -0.85939586
• 摩尔折射率: 96.2355 cm^3
• 极化性: 37.138157 Å^3
• 极化表面积: 113.4 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: 2
• Log P: -1.11
• LOG S: -2.34
• 极化表面积: 116.64 Å^2
• 可自由旋转的化学键: 3