1-(cyclohexylmethyl)-5-[(3-ethoxypropyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 730199
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCCOCC)C(=O)NC
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C21H36N4O2/c1-3-27-13-7-12-23-17-10-11-19-18(14-17)20(21(26)22-2)24-25(19)15-16-8-5-4-6-9-16/h16-17,23H,3-15H2,1-2H3,(H,22,26)
• InChIKey: FMKPOIIFSWGJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[(3-ethoxypropyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[(3-ethoxypropyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-5-[(3-ethoxypropyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69639647
• LogD (pH = 7.4): 0.24181709
• Log P: 2.500676
• Molar Refractivity: 120.5823 cm^3
• Polarizability: 41.810486 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.17
• LOG S: -5.03
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7