4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 423599
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cc(ncc2)N)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C21H23N5O/c1-14-4-6-15(7-5-14)18-12-24-25-20(18)17-3-2-10-26(13-17)21(27)16-8-9-23-19(22)11-16/h4-9,11-12,17H,2-3,10,13H2,1H3,(H2,22,23)(H,24,25)
• InChIKey: AGNYVRMVTQMUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3172822
• LogD (pH = 7.4): 2.4369423
• Log P: 2.4387214
• Molar Refractivity: 108.2929 cm^3
• Polarizability: 41.00277 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.93
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3