N-ethyl-6-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide

• ChemBase ID: 382796
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(ncc(c1)CN(c1ncc(C(=O)N(CC)C)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1cnn(c1)c1cccc(c1)OC)C)C
• InChI: InChI=1S/C21H25N5O2/c1-5-24(2)21(27)17-9-10-20(22-13-17)25(3)14-16-12-23-26(15-16)18-7-6-8-19(11-18)28-4/h6-13,15H,5,14H2,1-4H3
• InChIKey: NUGNVYDWCNUFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide
• Synonyms: N-ethyl-6-[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6803172
• LogD (pH = 7.4): 2.764304
• Log P: 2.7654955
• Molar Refractivity: 111.7011 cm^3
• Polarizability: 41.793995 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.84
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7