N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 318522
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-24-17(11-16(23-24)15-6-2-3-8-19-15)21-18(26)25-10-4-5-13(12-25)14-7-9-20-22-14/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: PUKRCJNLKJVHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.904219
• LogD (pH = 7.4): 1.9043291
• Log P: 1.9043312
• Molar Refractivity: 109.7042 cm^3
• Polarizability: 38.01315 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.4
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3