3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide

• ChemBase ID: 567480
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1(nccc1CCC(=O)NCC1CNCCC1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC1CCCNC1
• InChI: InChI=1S/C13H22N4O/c1-17-12(6-8-16-17)4-5-13(18)15-10-11-3-2-7-14-9-11/h6,8,11,14H,2-5,7,9-10H2,1H3,(H,15,18)
• InChIKey: NJZTVQNOWYRZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)-N-(piperidin-3-ylmethyl)propanamide
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.790164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.417858
• LogD (pH = 7.4): -2.873076
• Log P: -0.18983439
• Molar Refractivity: 82.496 cm^3
• Polarizability: 27.477934 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.54
• LOG S: -1.88
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5