1-methanesulfonyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 572133
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1N(S(=O)(=O)C)CCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1CCCN1S(=O)(=O)C)C)CC
• InChI: InChI=1S/C15H26N4O3S/c1-5-12(6-2)19-14(10-11(3)17-19)16-15(20)13-8-7-9-18(13)23(4,21)22/h10,12-13H,5-9H2,1-4H3,(H,16,20)
• InChIKey: RIYWEFBQHIGBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyrrolidine-2-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-1-(methylsulfonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9085082
• LogD (pH = 7.4): 0.90908223
• Log P: 0.9090906
• 摩尔折射率: 100.4721 cm^3
• 极化性: 34.917767 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: 1.99
• LOG S: -3.4
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5