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

• ChemBase ID: 546311
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1nocc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1nocc1)CC1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-21-20(26)19-17-11-15(22-12-16-9-10-27-24-16)7-8-18(17)25(23-19)13-14-5-3-2-4-6-14/h9-10,14-15,22H,2-8,11-13H2,1H3,(H,21,26)
• InChIKey: XVOPKSRJUGFYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11721888
• LogD (pH = 7.4): 1.8113035
• Log P: 2.3013742
• Molar Refractivity: 115.4572 cm^3
• Polarizability: 39.34673 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -4.5
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6