N-cyclopropyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 785264
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(o1)Cn1cccn1)NC1CC1
• InChI: InChI=1S/C17H21N5O3/c23-16(20-12-2-3-12)14-10-18-7-9-22(14)17(24)15-5-4-13(25-15)11-21-8-1-6-19-21/h1,4-6,8,12,14,18H,2-3,7,9-11H2,(H,20,23)
• InChIKey: OKRJIIRUOZGQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1317475
• LogD (pH = 7.4): -0.7261935
• Log P: -0.5598716
• Molar Refractivity: 101.2296 cm^3
• Polarizability: 34.28141 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.3
• LOG S: -1.9
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5