N-{1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide

• ChemBase ID: 510642
• Molecular Formular: C24H20N4O3
• Molecular Mass: 412.4406
• Monoisotopic Mass: 412.15354052
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C24H20N4O3/c29-23(20-10-12-31-16-20)26-21-13-25-28(15-21)22-7-5-18(6-8-22)24(30)27-11-9-17-3-1-2-4-19(17)14-27/h1-8,10,12-13,15-16H,9,11,14H2,(H,26,29)
• InChIKey: BDYKZQLALMDWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide
• IUPAC Traditional name: N-{1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrazol-4-yl}furan-3-carboxamide
• Synonyms: N-{1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.35354
• LogD (pH = 7.4): 3.353545
• Log P: 3.3535488
• Molar Refractivity: 119.2606 cm^3
• Polarizability: 44.10095 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -5.87
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4