5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 391996
• Molecular Formular: C20H22ClN5O3
• Molecular Mass: 415.87338
• Monoisotopic Mass: 415.14111727
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)COc1cc(Cl)cnc1)C1CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22ClN5O3/c1-12-18(13(2)25(3)23-12)10-26(15-4-5-15)20(27)19-7-17(29-24-19)11-28-16-6-14(21)8-22-9-16/h6-9,15H,4-5,10-11H2,1-3H3
• InChIKey: OJODQZIGGROHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8405724
• LogD (pH = 7.4): 1.8435997
• Log P: 1.8436384
• Molar Refractivity: 120.0694 cm^3
• Polarizability: 40.678795 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.64
• LOG S: -4.97
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7