N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 838672
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(S(=O)(=O)C)C2)C(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-6-7-19-8-14(12(4)18-19)16(21)17-15-10-20(24(5,22)23)9-13(15)11(2)3/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15+/m1/s1
• InChIKey: YWLOLOSXOQCERB-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3856781
• LogD (pH = 7.4): 0.38581166
• Log P: 0.38581362
• 摩尔折射率: 104.8245 cm^3
• 极化性: 36.555588 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.37
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5