N-{1-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase ID: 546543
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CNC(=O)Cn1ncc(c1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-13(2)17-8-16(27-23-17)10-20-18(25)12-24-11-15(9-21-24)22-19(26)14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: QJJTWMSBNWFNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC Traditional name: N-[1-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• Synonyms: N-[1-(2-{[(3-isopropyl-5-isoxazolyl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7716
• LogD (pH = 7.4): 1.7716153
• Log P: 1.7716193
• Molar Refractivity: 113.0234 cm^3
• Polarizability: 37.53661 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.33
• LOG S: -4.61
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 6