(3S,4S)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 377741
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)n(nc(c1)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C14H21N3O3/c1-4-5-10-7-17(8-11(10)14(19)20)13(18)12-6-9(2)15-16(12)3/h6,10-11H,4-5,7-8H2,1-3H3,(H,19,20)/t10-,11-/m1/s1
• InChIKey: ADJXZMJAUMSRST-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1309576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60026777
• LogD (pH = 7.4): -2.293477
• Log P: 0.7890292
• 摩尔折射率: 85.6027 cm^3
• 极化性: 28.082844 Å^3
• 极化表面积: 75.43 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: 1
• Log P: -0.2
• LOG S: -2.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4