N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 727269
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C13H19N5O2/c1-9(2)18-7-10(5-15-18)13(19)14-6-11-4-12(8-20-3)17-16-11/h4-5,7,9H,6,8H2,1-3H3,(H,14,19)(H,16,17)
• InChIKey: YWGAFQOOGCUNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15466143
• LogD (pH = 7.4): 0.15469314
• Log P: 0.15471207
• Molar Refractivity: 87.3263 cm^3
• Polarizability: 28.082462 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.763382

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.56
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6