N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 459810
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OCc3ncccc3)cc2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1[nH]nc2c1CCCC2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C27H31N5O3/c33-26-24(10-4-6-16-29-26)32(27(34)25-22-8-1-2-9-23(22)30-31-25)17-19-11-13-21(14-12-19)35-18-20-7-3-5-15-28-20/h3,5,7,11-15,24H,1-2,4,6,8-10,16-18H2,(H,29,33)(H,30,31)/t24-/m0/s1
• InChIKey: ADKMMPHYHTVRDK-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.25982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9257326
• LogD (pH = 7.4): 2.9335473
• Log P: 2.9337072
• Molar Refractivity: 133.2532 cm^3
• Polarizability: 50.63651 Å^3
• Polar Surface Area: 100.21 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: 3.17
• LOG S: -5.21
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7