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

• ChemBase编号: 378891
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C13H22N4O3S/c1-8(2)10-6-17(7-12(10)16-21(4,19)20)13(18)11-5-9(3)14-15-11/h5,8,10,12,16H,6-7H2,1-4H3,(H,14,15)/t10-,12+/m0/s1
• InChIKey: AVQFBZAATUIHCV-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.03

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.738891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6973798
• LogD (pH = 7.4): -0.69909334
• Log P: -0.69719166
• 摩尔折射率: 80.2134 cm^3
• 极化性: 31.145905 Å^3
• 极化表面积: 95.16 Å^2