1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-amine

• ChemBase ID: 647933
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(N)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(CC1)N)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-4-19-14(10-13(17-19)11(2)3)15(20)18-8-5-6-12(16)7-9-18/h10-12H,4-9,16H2,1-3H3
• InChIKey: QOCVLXDEQLXEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-amine
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)azepan-4-amine
• Synonyms: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.1
• LOG S: -2.63
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.9397779
• LogD (pH = 7.4): -1.3963889
• Log P: 1.0793401
• Molar Refractivity: 92.2786 cm^3
• Polarizability: 30.87031 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1