1-{2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 680082
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C17H17N5O/c23-14-6-9-22(11-14)16-5-7-18-17(20-16)13-3-1-2-12(10-13)15-4-8-19-21-15/h1-5,7-8,10,14,23H,6,9,11H2,(H,19,21)
• InChIKey: UUENFAVDPYZXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[3-(2H-pyrazol-3-yl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.936301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0779793
• LogD (pH = 7.4): 2.3304157
• Log P: 2.3348587
• Molar Refractivity: 100.4355 cm^3
• Polarizability: 34.966827 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.11
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3