2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 568986
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccccn1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)11-16-12-18(23(3)22-16)20(26)24-10-6-7-15(13-24)19(25)17-8-4-5-9-21-17/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3
• InChIKey: XBQVOQPHUUHZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 2-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine-3-carbonyl}pyridine
• Synonyms: {1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278306
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3333447
• LogD (pH = 7.4): 2.3340197
• Log P: 2.3340282
• Molar Refractivity: 111.5948 cm^3
• Polarizability: 38.105473 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.8
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5