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

• ChemBase ID: 537428
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: n1n(ccc1)CCCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCCn1cccn1
• InChI: InChI=1S/C23H36N4O2/c1-26(21-10-3-2-4-11-21)18-22(28)19-29-23-12-6-5-9-20(23)17-24-13-7-15-27-16-8-14-25-27/h5-6,8-9,12,14,16,21-22,24,28H,2-4,7,10-11,13,15,17-19H2,1H3
• InChIKey: UGUMGTYJWYXGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6899128
• LogD (pH = 7.4): -1.2619851
• Log P: 2.8510442
• Molar Refractivity: 128.6228 cm^3
• Polarizability: 46.054092 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -3.38
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12