(3S,4S)-4-propyl-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 844112
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c[nH]nc1CCC
• InChI: InChI=1S/C15H23N3O3/c1-3-5-10-8-18(9-12(10)15(20)21)14(19)11-7-16-17-13(11)6-4-2/h7,10,12H,3-6,8-9H2,1-2H3,(H,16,17)(H,20,21)/t10-,12-/m1/s1
• InChIKey: BHQJHIJFBJQIKP-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0267553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39900634
• LogD (pH = 7.4): -1.2576221
• Log P: 1.8032559
• Molar Refractivity: 79.7371 cm^3
• Polarizability: 29.988194 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.73
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6