N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 353136
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)CCc2n[nH]c3c2CCCC3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1ccco1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H26N4O3/c25-19(10-9-17-15-6-1-2-7-16(15)22-23-17)21-14-5-3-11-24(13-14)20(26)18-8-4-12-27-18/h4,8,12,14H,1-3,5-7,9-11,13H2,(H,21,25)(H,22,23)
• InChIKey: IZGFCZYIAGNDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4920743
• LogD (pH = 7.4): 1.492266
• Log P: 1.4922686
• Molar Refractivity: 102.0257 cm^3
• Polarizability: 38.17178 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.25
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5