(3S,4R)-4-(pyridin-3-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 791730
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H17N5O3/c25-18(14-6-2-1-5-13(14)17-21-11-22-23-17)24-9-15(16(10-24)19(26)27)12-4-3-7-20-8-12/h1-8,11,15-16H,9-10H2,(H,26,27)(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: WKBCKXFSQCBMJC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(pyridin-3-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(pyridin-3-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-pyridin-3-yl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6948125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32613808
• LogD (pH = 7.4): -1.9188336
• Log P: 0.28989878
• Molar Refractivity: 109.239 cm^3
• Polarizability: 37.0784 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.62
• LOG S: -1.33
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 4