N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 619571
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cn(nc1)C)C1CC1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-16-6-10(5-14-16)13(18)15-12-8-17(21(2,19)20)7-11(12)9-3-4-9/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,15,18)/t11-,12+/m1/s1
• InChIKey: RMDCJUHCWLEOEH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.513557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0886267
• LogD (pH = 7.4): -1.0886133
• Log P: -1.0886128
• 摩尔折射率: 89.1582 cm^3
• 极化性: 30.434113 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: -0.2
• LOG S: -2.62
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3