N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase ID: 451293
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H23N5O4/c27-20(15-26-13-17(11-23-26)24-21(28)19-7-4-10-30-19)25(14-18-6-3-9-29-18)12-16-5-1-2-8-22-16/h1-2,4-5,7-8,10-11,13,18H,3,6,9,12,14-15H2,(H,24,28)
• InChIKey: OWMVFLBUXQHAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• Synonyms: N-(1-{2-oxo-2-[(2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6607911
• LogD (pH = 7.4): 0.6782541
• Log P: 0.6784918
• Molar Refractivity: 120.7742 cm^3
• Polarizability: 41.279964 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -3.82
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 8