3-(3-methoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 626479
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-5-4-8-20-18(13)21-9-10-22-19(25)17-12-16(23-24-17)14-6-3-7-15(11-14)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: OBVPVFAKVQRYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.362647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0589334
• LogD (pH = 7.4): 2.1367695
• Log P: 2.3118572
• Molar Refractivity: 102.306 cm^3
• Polarizability: 38.72557 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: -2.98
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7