3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 539590
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C18H24N4O2/c1-22-8-4-5-13(12-22)11-19-18(23)17-10-16(20-21-17)14-6-3-7-15(9-14)24-2/h3,6-7,9-10,13H,4-5,8,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VHFDOONNDAMHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.2598337
• Molar Refractivity: 94.9957 cm^3
• Polarizability: 37.133377 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.496914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4842522
• LogD (pH = 7.4): 0.13897009

供应商提供(Chembridge)

• Log P: 0.93
• LOG S: -2.39
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2