N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 402013
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-12-7-18(26(4)25-12)21(27)23-11-17-9-16-8-15(5-6-19(16)28-17)20-14(3)22-10-13(2)24-20/h5-8,10,17H,9,11H2,1-4H3,(H,23,27)
• InChIKey: LJKMFCATDCLRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1308115
• LogD (pH = 7.4): 1.1309679
• Log P: 1.1309699
• Molar Refractivity: 116.5709 cm^3
• Polarizability: 41.24545 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -6.54
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4