3-cyclopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 672821
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N5O/c1-10-14(13-4-5-18-7-12(13)8-19-10)9-20-17(23)16-6-15(21-22-16)11-2-3-11/h6,8,11,18H,2-5,7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZWDZUNBSPFULCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.772821
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6091614
• LogD (pH = 7.4): -1.0782087
• Log P: 0.09607418
• Molar Refractivity: 89.1935 cm^3
• Polarizability: 33.23644 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.28
• LOG S: -1.24
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4