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

• ChemBase ID: 730566
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1)c1cc(N)ccn1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c22-17-6-9-23-20(13-17)21(27)26-10-7-16(8-11-26)19-14-18(24-25-19)12-15-4-2-1-3-5-15/h1-6,9,13-14,16H,7-8,10-12H2,(H2,22,23)(H,24,25)
• InChIKey: NDECUORTXFYFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8994397
• LogD (pH = 7.4): 1.9922886
• Log P: 1.9936208
• Molar Refractivity: 106.8422 cm^3
• Polarizability: 39.637817 Å^3
• Polar Surface Area: 87.9 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: 2.03
• LOG S: -3.57
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4