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

• ChemBase ID: 325661
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1onc(c1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-15-12-18(29-26-15)14-24-17-8-9-20-19(13-17)21(25-27(20)2)22(28)23-11-10-16-6-4-3-5-7-16/h3-7,12,17,24H,8-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: RXKCDGGDVUTQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15794508
• LogD (pH = 7.4): 1.5647914
• Log P: 2.1701245
• Molar Refractivity: 124.071 cm^3
• Polarizability: 42.207294 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -5.6
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7