5-[(cyclohexylmethyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 595677
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1CCCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C22H32N4O2/c1-25(15-18-9-6-12-28-18)22(27)21-19-13-17(10-11-20(19)26(2)24-21)23-14-16-7-4-3-5-8-16/h6,9,12,16-17,23H,3-5,7-8,10-11,13-15H2,1-2H3
• InChIKey: FOPYORDQNKNUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08402861
• LogD (pH = 7.4): 0.54958326
• Log P: 3.1392796
• Molar Refractivity: 121.825 cm^3
• Polarizability: 42.05103 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -4.71
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6