N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)ethyl]pyridine-3-carboxamide

• ChemBase ID: 365699
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H19N5O2/c22-15(11-4-3-7-17-10-11)18-8-9-19-16(23)14-12-5-1-2-6-13(12)20-21-14/h3-4,7,10H,1-2,5-6,8-9H2,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: CFUWDLJTVOHHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)ethyl]pyridine-3-carboxamide
• Synonyms: N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.98889
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6072036
• LogD (pH = 7.4): 0.61224335
• Log P: 0.61230916
• Molar Refractivity: 86.7694 cm^3
• Polarizability: 31.721102 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -2.98
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5