N-[(3S,4R)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 816418
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C17H25N5O3S/c1-11(2)12-9-22(10-15(12)20-26(4,24)25)17(23)14-8-13(18-19-14)16-6-5-7-21(16)3/h5-8,11-12,15,20H,9-10H2,1-4H3,(H,18,19)/t12-,15+/m0/s1
• InChIKey: FUOYJSBNLAVVNB-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-4-isopropyl-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.309614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42799932
• LogD (pH = 7.4): 0.42292476
• Log P: 0.42807513
• 摩尔折射率: 99.9191 cm^3
• 极化性: 39.724148 Å^3
• 极化表面积: 100.09 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -3.01
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4