(3S,4R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 615352
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-3-14-10(2)15(20-19-14)16(22)21-8-12(13(9-21)17(23)24)11-5-4-6-18-7-11/h4-7,12-13H,3,8-9H2,1-2H3,(H,19,20)(H,23,24)/t12-,13+/m0/s1
• InChIKey: GRRMKYNZHMHVFX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6790874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69434613
• LogD (pH = 7.4): -2.2574558
• Log P: -0.08100814
• Molar Refractivity: 88.7909 cm^3
• Polarizability: 33.08518 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: -0.21
• LOG S: -1.43
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4