N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 611265
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-13-7-8-15-18(11-13)27-19(23-15)6-4-10-22-20(26)17-12-16(24-25-17)14-5-2-3-9-21-14/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,22,26)(H,24,25)
• InChIKey: ASAFEHHMTKGSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.858984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6561496
• LogD (pH = 7.4): 2.6418865
• Log P: 2.6563554
• Molar Refractivity: 100.9336 cm^3
• Polarizability: 40.420845 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.18
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6