1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase ID: 320252
• Molecular Formular: C14H20ClN5O2
• Molecular Mass: 325.7939
• Monoisotopic Mass: 325.13055259
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCn1ncc(c1)Cl)NC1CC1
• InChI: InChI=1S/C14H20ClN5O2/c15-10-7-17-19(9-10)5-3-13(21)20-6-4-16-8-12(20)14(22)18-11-1-2-11/h7,9,11-12,16H,1-6,8H2,(H,18,22)
• InChIKey: JCRSBLHALNGLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC Traditional name: 1-[3-(4-chloropyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• Synonyms: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.309167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1759706
• LogD (pH = 7.4): -0.7698105
• Log P: -0.60313463
• Molar Refractivity: 92.6812 cm^3
• Polarizability: 31.873125 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -2.97
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5