N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 758302
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H21N5O/c1-11-6-7-14(19-10-11)17-8-3-9-18-16(22)15-12-4-2-5-13(12)20-21-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: WBPLXZASSKACKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049025
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5147631
• LogD (pH = 7.4): 1.587028
• Log P: 1.734041
• Molar Refractivity: 88.6072 cm^3
• Polarizability: 31.754292 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.19
• LOG S: -2.4
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6