N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 539970
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(17-10-16(22-23-17)14-5-7-20-8-6-14)21-11-13-9-15-3-1-2-4-18(15)25-12-13/h1-8,10,13H,9,11-12H2,(H,21,24)(H,22,23)
• InChIKey: CLPHUTGPKODGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8666397
• LogD (pH = 7.4): 1.8706529
• Log P: 1.8756102
• Molar Refractivity: 94.6773 cm^3
• Polarizability: 36.935604 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.75
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4