methyl 3-(furan-2-amido)-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate

• ChemBase ID: 360493
• Molecular Formular: C21H22N4O5
• Molecular Mass: 410.42318
• Monoisotopic Mass: 410.15901982
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2occc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc(c2)C(C)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O5/c1-12(2)16-10-17(25-24-16)19(26)22-11-13-7-14(21(28)29-3)9-15(8-13)23-20(27)18-5-4-6-30-18/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: PDLIDSSJEUWKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-2-amido)-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-(furan-2-amido)-5-{[(5-isopropyl-2H-pyrazol-3-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-(2-furoylamino)-5-({[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6682205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5265884
• LogD (pH = 7.4): 2.5244496
• Log P: 2.526721
• Molar Refractivity: 111.9532 cm^3
• Polarizability: 40.834274 Å^3
• Polar Surface Area: 126.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.45
• LOG S: -5.72
• Polar Surface Area: 126.32 Å^2
• Rotatable Bonds: 6