N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 508331
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C19H28N6O2/c26-19(16-6-14-27-15-16)22-18-3-8-21-25(18)17-4-12-23(13-5-17)9-2-11-24-10-1-7-20-24/h1,3,7-8,10,16-17H,2,4-6,9,11-15H2,(H,22,26)
• InChIKey: UQZLXDDATUMKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0833712
• LogD (pH = 7.4): -1.5539833
• Log P: 0.17679864
• Molar Refractivity: 126.3823 cm^3
• Polarizability: 39.30353 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.02
• LOG S: -3.82
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7