2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 649426
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(nn(c1[C@H]1NC[C@@H](C1)O)CC(=O)O)C1(CC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1CC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-12-8-13(18-9-12)15-19-16(20-21(15)10-14(23)24)17(6-7-17)11-4-2-1-3-5-11/h1-5,12-13,18,22H,6-10H2,(H,23,24)/t12-,13+/m1/s1
• InChIKey: PMHVHCBLRWZENT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4037669
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3506014
• LogD (pH = 7.4): -1.4470857
• Log P: -1.3518589
• Molar Refractivity: 108.5133 cm^3
• Polarizability: 33.573044 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.12
• LOG S: -3.56
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 5