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

• ChemBase ID: 755372
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nocc1)C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)Cc1nocc1
• InChI: InChI=1S/C22H27N5O2/c1-26(15-17-11-13-29-25-17)18-8-9-20-19(14-18)21(24-27(20)2)22(28)23-12-10-16-6-4-3-5-7-16/h3-7,11,13,18H,8-10,12,14-15H2,1-2H3,(H,23,28)
• InChIKey: LJNUNBRKOCTXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -4.99
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.7692513
• LogD (pH = 7.4): 2.3221843
• Log P: 2.5832732
• Molar Refractivity: 124.3745 cm^3
• Polarizability: 42.286186 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.291418
• H Acceptors: 4