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

• ChemBase ID: 374048
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c12c(nn(c1CCC(C2)N(Cc1onc(c1)C)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(Cc1onc(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-16-13-19(30-26-16)15-27(3)18-9-10-21-20(14-18)22(23(29)24-2)25-28(21)12-11-17-7-5-4-6-8-17/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: FCVUIGJFDPZNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04964152
• LogD (pH = 7.4): 1.8175473
• Log P: 2.5531726
• Molar Refractivity: 129.3657 cm^3
• Polarizability: 43.970135 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -5.26
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7