N-(furan-2-ylmethyl)-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 498373
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1n(CC(=O)NCc2occc2)ccc1c1cc(c2n(ccn2)C)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1nccn1C)NCc1ccco1
• InChI: InChI=1S/C20H19N5O2/c1-24-10-8-21-20(24)16-5-2-4-15(12-16)18-7-9-25(23-18)14-19(26)22-13-17-6-3-11-27-17/h2-12H,13-14H2,1H3,(H,22,26)
• InChIKey: DNXBNGOUPANWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-{3-[3-(1-methylimidazol-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-furylmethyl)-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6435955
• LogD (pH = 7.4): 2.2217994
• Log P: 2.2435944
• Molar Refractivity: 122.4857 cm^3
• Polarizability: 40.113 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.94
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6