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

• ChemBase ID: 615934
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1C)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-13-6-2-3-7-14(13)15-11-25(12-16(15)21(27)28)20(26)19-10-18(23-24-19)17-8-4-5-9-22-17/h2-10,15-16H,11-12H2,1H3,(H,23,24)(H,27,28)/t15-,16+/m0/s1
• InChIKey: KWBMFPVCSCQVAP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.092123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.071302
• LogD (pH = 7.4): -0.62638617
• Log P: 2.4933245
• Molar Refractivity: 103.9647 cm^3
• Polarizability: 40.384396 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: 0.85
• LOG S: -2.67
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4