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

• ChemBase编号: 539714
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H20N4O3S/c1-16-6-10(5-14-16)13(18)17-7-11(9-3-4-9)12(8-17)15-21(2,19)20/h5-6,9,11-12,15H,3-4,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: DPSDXGZVKWSGBX-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.395531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0886314
• LogD (pH = 7.4): -1.0890015
• Log P: -1.0886128
• 摩尔折射率: 89.1582 cm^3
• 极化性: 30.434008 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.59
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3