5-[(furan-2-ylmethyl)amino]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 515722
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1occc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccco1)C)NCCN1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-25-19-8-7-16(23-15-17-6-5-13-28-17)14-18(19)20(24-25)21(27)22-9-12-26-10-3-2-4-11-26/h5-6,13,16,23H,2-4,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: MSPNZYKILWMDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(furan-2-ylmethyl)amino]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(furan-2-ylmethyl)amino]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2-furylmethyl)amino]-1-methyl-N-[2-(1-piperidinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.413566
• LogD (pH = 7.4): 0.0784008
• Log P: 1.6703309
• Molar Refractivity: 121.3444 cm^3
• Polarizability: 41.74058 Å^3
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.38
• LOG S: -3.51
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 7