4-[(dimethylamino)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]azepan-4-ol

• ChemBase ID: 595528
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)15-19(25)8-4-11-22(13-9-19)18(24)16-6-3-7-17(14-16)23-12-5-10-20-23/h3,5-7,10,12,14,25H,4,8-9,11,13,15H2,1-2H3
• InChIKey: MLSPTIIFDIIXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[3-(pyrazol-1-yl)benzoyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.140743
• LogD (pH = 7.4): -0.63193095
• Log P: 1.1348922
• Molar Refractivity: 99.5691 cm^3
• Polarizability: 38.22761 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -3.1
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4