N-(5-methylhexan-2-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 838195
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(NC(=O)c1cc([nH]n1)COc1ccccc1)CCC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)9-10-14(3)19-18(22)17-11-15(20-21-17)12-23-16-7-5-4-6-8-16/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RWYKREGWHBXBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylhexan-2-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(5-methylhexan-2-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(1,4-dimethylpentyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.696356
• LogD (pH = 7.4): 3.6882887
• Log P: 3.6964612
• Molar Refractivity: 91.7438 cm^3
• Polarizability: 34.976772 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -3.91
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8