(3S,4S)-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 572383
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c([nH]nc1C)C1CC1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(C)n[nH]c1C1CC1)C
• InChI: InChI=1S/C16H23N3O3/c1-8(2)11-6-19(7-12(11)16(21)22)15(20)13-9(3)17-18-14(13)10-4-5-10/h8,10-12H,4-7H2,1-3H3,(H,17,18)(H,21,22)/t11-,12+/m0/s1
• InChIKey: PSUURRNSWNDBMK-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1625786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16153376
• LogD (pH = 7.4): -1.8596749
• Log P: 1.0413443
• Molar Refractivity: 82.7999 cm^3
• Polarizability: 31.028425 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.66
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4