1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 787403
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(CC1)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C22H32N4O2/c1-4-26-20-6-5-18(25-10-7-16(2)8-11-25)13-19(20)21(23-26)22(27)24(3)14-17-9-12-28-15-17/h9,12,15-16,18H,4-8,10-11,13-14H2,1-3H3
• InChIKey: HVUTZMNMNAGYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13690037
• LogD (pH = 7.4): 1.519564
• Log P: 2.9822364
• Molar Refractivity: 122.9364 cm^3
• Polarizability: 42.050095 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.61
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4