N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 637110
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1n[nH]c2c1CCCC2)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c25-17-9-8-14(21-17)12-24(11-13-5-3-4-10-20-13)19(26)18-15-6-1-2-7-16(15)22-23-18/h3-5,10,14H,1-2,6-9,11-12H2,(H,21,25)(H,22,23)/t14-/m0/s1
• InChIKey: KDORDXMYSHHIIX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0568501
• LogD (pH = 7.4): 1.0742981
• Log P: 1.0745258
• Molar Refractivity: 97.6515 cm^3
• Polarizability: 36.71073 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.42
• LOG S: -0.57
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5