N-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 793901
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCC1(COC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1(C)COC1)CC2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-22(14-28-15-22)13-24-17-8-9-19-18(12-17)20(21(27)23-2)25-26(19)11-10-16-6-4-3-5-7-16/h3-7,17,24H,8-15H2,1-2H3,(H,23,27)
• InChIKey: OSGSLOXABZHBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-methyl-5-{[(3-methyl-3-oxetanyl)methyl]amino}-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9375834
• LogD (pH = 7.4): 0.05530573
• Log P: 2.2522001
• Molar Refractivity: 121.729 cm^3
• Polarizability: 42.11756 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -4.71
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7