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

• ChemBase ID: 437684
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1nocc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1nocc1)CC1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-25(2)21(27)20-18-12-16(22-13-17-10-11-28-24-17)8-9-19(18)26(23-20)14-15-6-4-3-5-7-15/h10-11,15-16,22H,3-9,12-14H2,1-2H3
• InChIKey: PYTDIMLGWOAXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34128278
• LogD (pH = 7.4): 2.0352683
• Log P: 2.5250502
• Molar Refractivity: 120.3539 cm^3
• Polarizability: 41.183224 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -4.45
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6