1-(azepan-1-yl)-3-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 526591
• Molecular Formular: C24H38N4O2
• Molecular Mass: 414.58412
• Monoisotopic Mass: 414.29947648
• SMILES: n1n(c(cc1C)C)CCCNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCn1nc(cc1C)C
• InChI: InChI=1S/C24H38N4O2/c1-20-15-21(2)28(26-20)14-8-11-25-17-22-9-7-10-24(16-22)30-19-23(29)18-27-12-5-3-4-6-13-27/h7,9-10,15-16,23,25,29H,3-6,8,11-14,17-19H2,1-2H3
• InChIKey: SGFLVAKAJLKANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8317137
• LogD (pH = 7.4): -1.382964
• Log P: 2.67764
• Molar Refractivity: 134.0928 cm^3
• Polarizability: 47.73629 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.6
• LOG S: -4.36
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11