(3S,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 738384
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H27N3O3/c1-5-7-12-9-19(10-13(12)17(22)23)16(21)15-8-14(11(3)4)18-20(15)6-2/h8,11-13H,5-7,9-10H2,1-4H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: RFMJSQSXTPQARB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.003693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8798351
• LogD (pH = 7.4): -0.76966965
• Log P: 2.3893592
• 摩尔折射率: 99.5527 cm^3
• 极化性: 33.575848 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6