1-(3-aminoazepan-1-yl)-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 421334
• Molecular Formular: C12H19ClN4O
• Molecular Mass: 270.75846
• Monoisotopic Mass: 270.12473893
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C12H19ClN4O/c13-10-7-15-17(8-10)6-4-12(18)16-5-2-1-3-11(14)9-16/h7-8,11H,1-6,9,14H2
• InChIKey: UIYPROOSFWBGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminoazepan-1-yl)-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3-aminoazepan-1-yl)-3-(4-chloropyrazol-1-yl)propan-1-one
• Synonyms: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5059187
• LogD (pH = 7.4): -1.5056951
• Log P: 0.4737055
• Molar Refractivity: 81.9278 cm^3
• Polarizability: 27.648079 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.01
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3