N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 842133
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2[nH]nc(c2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-4-5-10-7-17(21(3,19)20)8-12(10)14-13(18)11-6-9(2)15-16-11/h6,10,12H,4-5,7-8H2,1-3H3,(H,14,18)(H,15,16)/t10-,12-/m0/s1
• InChIKey: XKRYVXPZICYPNG-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5398298
• LogD (pH = 7.4): -0.5410713
• Log P: -0.5396421
• 摩尔折射率: 80.2658 cm^3
• 极化性: 31.145985 Å^3
• 极化表面积: 95.16 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: 0.16
• LOG S: -2.94
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4