6-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)pyridine-3-carboxamide

• ChemBase ID: 843346
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1[nH]c2c(c1CNc1ncc(C(=O)N)cc1)CCCCC2
• Canonical SMILES: NC(=O)c1ccc(nc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H19N5O/c16-15(21)10-6-7-14(17-8-10)18-9-13-11-4-2-1-3-5-12(11)19-20-13/h6-8H,1-5,9H2,(H2,16,21)(H,17,18)(H,19,20)
• InChIKey: LJGITPGUEIVCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)pyridine-3-carboxamide
• IUPAC Traditional name: 6-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)pyridine-3-carboxamide
• Synonyms: 6-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148303
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3252944
• LogD (pH = 7.4): 1.4427539
• Log P: 1.4444948
• Molar Refractivity: 83.3793 cm^3
• Polarizability: 29.980034 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.54
• LOG S: -2.59
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4