N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}oxolane-3-carboxamide

• ChemBase ID: 695079
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C13H19N3O2/c17-12(11-2-7-18-8-11)14-9-13(3-4-13)10-16-6-1-5-15-16/h1,5-6,11H,2-4,7-10H2,(H,14,17)
• InChIKey: CPXBBXZXIJVSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4341135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.123087555
• LogD (pH = 7.4): 0.12322053
• Log P: 0.12322224
• Molar Refractivity: 78.1732 cm^3
• Polarizability: 26.018948 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.66
• LOG S: -1.76
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5