3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

• ChemBase ID: 843772
• Molecular Formular: C14H23ClN4O
• Molecular Mass: 298.81162
• Monoisotopic Mass: 298.15603906
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C14H23ClN4O/c1-17(2)13-4-3-7-18(8-5-13)14(20)6-9-19-11-12(15)10-16-19/h10-11,13H,3-9H2,1-2H3
• InChIKey: KLYCEEVMCHXGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• Synonyms: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5320623
• LogD (pH = 7.4): -1.4601542
• Log P: 0.9047249
• Molar Refractivity: 92.2615 cm^3
• Polarizability: 31.31637 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.69
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4