5-(2,4-difluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 374998
• Molecular Formular: C16H13F2N5O3
• Molecular Mass: 361.3029264
• Monoisotopic Mass: 361.09864574
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H13F2N5O3/c17-9-1-2-14(12(18)3-9)26-7-11-4-13(23-22-11)16(25)19-6-10-5-15(24)21-8-20-10/h1-5,8H,6-7H2,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: OHHUYYNATWNWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105826
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6830224
• LogD (pH = 7.4): 1.6748717
• Log P: 1.6831301
• Molar Refractivity: 87.7837 cm^3
• Polarizability: 31.935448 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.09
• LOG S: -2.21
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6