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

• ChemBase编号: 846201
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc(n[nH]1)C1CC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H21N3O3/c1-2-3-10-7-18(8-11(10)15(20)21)14(19)13-6-12(16-17-13)9-4-5-9/h6,9-11H,2-5,7-8H2,1H3,(H,16,17)(H,20,21)/t10-,11-/m1/s1
• InChIKey: JVHFPJQPZFGISN-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8716478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19447307
• LogD (pH = 7.4): -1.7883517
• Log P: 1.4451493
• 摩尔折射率: 77.7859 cm^3
• 极化性: 29.27534 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 0.54
• LOG S: -1.79
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5