4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 477865
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C19H23N5O3/c25-7-3-17-12-24(6-5-23(17)11-14-4-8-27-13-14)19(26)21-16-1-2-18-15(9-16)10-20-22-18/h1-2,4,8-10,13,17,25H,3,5-7,11-12H2,(H,20,22)(H,21,26)
• InChIKey: GAAJRJRKTIEUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-(3-furylmethyl)-3-(2-hydroxyethyl)-N-1H-indazol-5-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.112403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28861895
• LogD (pH = 7.4): 0.7329445
• Log P: 0.7892877
• Molar Refractivity: 103.4102 cm^3
• Polarizability: 39.57783 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -2.39
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 5