1-(azepan-1-yl)-3-[3-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 705686
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN2CCCCCC2)O)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H34N4O2/c1-2-26-16-20(15-24-26)14-23-13-19-8-7-9-22(12-19)28-18-21(27)17-25-10-5-3-4-6-11-25/h7-9,12,15-16,21,23,27H,2-6,10-11,13-14,17-18H2,1H3
• InChIKey: IWLBQSRJHONXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4693816
• LogD (pH = 7.4): -0.32568562
• Log P: 2.566309
• Molar Refractivity: 124.7584 cm^3
• Polarizability: 44.206272 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.27
• LOG S: -3.35
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9