N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyridine-3-carboxamide

• ChemBase ID: 664096
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(nccc1)C)C
• Canonical SMILES: O=C(c1cccnc1C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18N4O/c1-9-13(5-4-7-15-9)14(19)16-8-6-12-10(2)17-18-11(12)3/h4-5,7H,6,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: LFGYJWNWQQYFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyridine-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56037676
• LogD (pH = 7.4): 0.6088575
• Log P: 0.6095097
• Molar Refractivity: 75.2639 cm^3
• Polarizability: 27.641598 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.36
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4