4-[(dimethylamino)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azepan-4-ol

• ChemBase ID: 481333
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-9-21-14(2)15(12-18-21)16(22)20-10-6-7-17(23,8-11-20)13-19(3)4/h12,23H,5-11,13H2,1-4H3
• InChIKey: KSAAHDJPYLDABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(5-methyl-1-propylpyrazole-4-carbonyl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7197964
• LogD (pH = 7.4): -1.2109976
• Log P: 0.5558255
• Molar Refractivity: 104.5331 cm^3
• Polarizability: 35.181767 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -2.96
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5