N-[(5-methylpyrazin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 843745
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1ncc(nc1)C)CCCC2
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c1-11-8-18-12(9-17-11)10-19-16(22)7-6-15-13-4-2-3-5-14(13)20-21-15/h8-9H,2-7,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NTXASMUFQBNOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36850503
• LogD (pH = 7.4): 0.3687117
• Log P: 0.36871436
• Molar Refractivity: 83.8309 cm^3
• Polarizability: 31.76494 Å^3
• Polar Surface Area: 83.56 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: 0.61
• LOG S: -1.9
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5