1-[cyclohexyl(methyl)amino]-3-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 544734
• Molecular Formular: C24H38N4O2
• Molecular Mass: 414.58412
• Monoisotopic Mass: 414.29947648
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C24H38N4O2/c1-19-21(16-28(4)25-19)15-26(2)14-20-9-8-12-24(13-20)30-18-23(29)17-27(3)22-10-6-5-7-11-22/h8-9,12-13,16,22-23,29H,5-7,10-11,14-15,17-18H2,1-4H3
• InChIKey: HHKZLKKJFGKLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4383073
• LogD (pH = 7.4): 0.37945834
• Log P: 3.2282548
• Molar Refractivity: 134.1672 cm^3
• Polarizability: 47.812153 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -3.25
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10