3-(4-chloro-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide

• ChemBase ID: 444825
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: n1n(cc(c1)Cl)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1ncc(c1)Cl)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18ClN3O2/c17-14-9-19-20(10-14)6-5-16(21)18-8-12-7-13-3-1-2-4-15(13)22-11-12/h1-4,9-10,12H,5-8,11H2,(H,18,21)
• InChIKey: CZVBQWNHVNUJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.925325
• LogD (pH = 7.4): 1.9253396
• Log P: 1.9253398
• Molar Refractivity: 95.7411 cm^3
• Polarizability: 32.699142 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.67
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5