N-methyl-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 371322
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)c2ccccc2)CCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-22-20-17(10-5-11-23-20)21(27)26-12-6-9-16(14-26)19-18(13-24-25-19)15-7-3-2-4-8-15/h2-5,7-8,10-11,13,16H,6,9,12,14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: HHAWCNMLQUKKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-3-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6598737
• LogD (pH = 7.4): 2.8733957
• Log P: 2.8770041
• Molar Refractivity: 108.7451 cm^3
• Polarizability: 41.083603 Å^3
• Polar Surface Area: 73.91 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: 3.35
• LOG S: -4.7
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4