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

• ChemBase编号: 380427
• 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)c1nn(cc1)C)C1CC1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-16-6-5-11(15-16)13(18)14-12-8-17(21(2,19)20)7-10(12)9-3-4-9/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,14,18)/t10-,12+/m1/s1
• InChIKey: YJPMLOVRLYZFLQ-PWSUYJOCSA-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-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7027639
• LogD (pH = 7.4): -0.70276254
• Log P: -0.7027625
• 摩尔折射率: 88.7862 cm^3
• 极化性: 30.43794 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: -0.82
• LOG S: -2.09
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3