3-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 553141
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c25-19(18-10-17(22-23-18)16-3-4-16)21-11-15-2-1-9-24(13-15)12-14-5-7-20-8-6-14/h5-8,10,15-16H,1-4,9,11-13H2,(H,21,25)(H,22,23)
• InChIKey: OVLTYCLZUACWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6045218
• LogD (pH = 7.4): 0.15627736
• Log P: 1.0427248
• Molar Refractivity: 98.2147 cm^3
• Polarizability: 37.073433 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -1.9
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6