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

• ChemBase ID: 705489
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H27N5O/c1-13-17(16-7-8-21-9-15(16)10-22-13)11-23-20(26)18-12-24-25-19(18)14-5-3-2-4-6-14/h10,12,14,21H,2-9,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: KIPGRICNCNZWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.1959245
• LogD (pH = 7.4): 0.33636925
• Log P: 1.6394528
• Molar Refractivity: 103.119 cm^3
• Polarizability: 38.7533 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.315072
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 2.14
• LOG S: -2.31
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3