N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 419121
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-25-9-5-8-19(25)17-10-18(24-23-17)20(27)21-11-16-12-22-26(14-16)13-15-6-3-2-4-7-15/h2-10,12,14H,11,13H2,1H3,(H,21,27)(H,23,24)
• InChIKey: DFZOXDFDPHBICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.372463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4050548
• LogD (pH = 7.4): 2.4006999
• Log P: 2.4051905
• Molar Refractivity: 116.0238 cm^3
• Polarizability: 39.98401 Å^3
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 6