(3S,4S)-4-cyclopropyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 858891
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)cc(n[nH]1)c1ncccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C17H18N4O3/c22-16(15-7-14(19-20-15)13-3-1-2-6-18-13)21-8-11(10-4-5-10)12(9-21)17(23)24/h1-3,6-7,10-12H,4-5,8-9H2,(H,19,20)(H,23,24)/t11-,12+/m0/s1
• InChIKey: IPYRYMCUEJYXGI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9458609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4485727
• LogD (pH = 7.4): -2.0912519
• Log P: 1.1139611
• Molar Refractivity: 86.1759 cm^3
• Polarizability: 33.841545 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -2.33
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4