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

• ChemBase ID: 510506
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n1[nH]cc(c1)CCNCc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2c[nH]nc2)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H34N4O3/c1-28-22-12-18(13-23-9-8-19-14-24-25-15-19)6-7-21(22)29-17-20(27)16-26-10-4-2-3-5-11-26/h6-7,12,14-15,20,23,27H,2-5,8-11,13,16-17H2,1H3,(H,24,25)
• InChIKey: ISOUUEZXMOPODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.234266
• LogD (pH = 7.4): -1.6185608
• Log P: 2.2168148
• Molar Refractivity: 116.012 cm^3
• Polarizability: 44.886242 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.17
• LOG S: -2.56
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 10