N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 560483
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccccc1OC)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-24(18(13-26-2)15-9-6-7-11-21-15)20(25)17-12-16(22-23-17)14-8-4-5-10-19(14)27-3/h4-12,18H,13H2,1-3H3,(H,22,23)
• InChIKey: CJBOKAIDNUBMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-(2-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-methoxyphenyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -2.15
• Polar Surface Area: 80.34 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.146468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1116312
• LogD (pH = 7.4): 2.1163964
• Log P: 2.1240811
• Molar Refractivity: 102.4444 cm^3
• Polarizability: 40.195766 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7