(3S,4S)-4-cyclopropyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 831636
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c22-15(11-3-4-17-14(5-11)21-8-18-19-9-21)20-6-12(10-1-2-10)13(7-20)16(23)24/h3-5,8-10,12-13H,1-2,6-7H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: SOPSSWQLSLENCR-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7771237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8863232
• LogD (pH = 7.4): -3.4180875
• Log P: -0.30266777
• Molar Refractivity: 96.6969 cm^3
• Polarizability: 31.695164 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.26
• LOG S: -1.82
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4