1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 638537
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C23H36N4O2/c1-18-12-20(25-24-18)15-26(2)14-19-8-7-11-23(13-19)29-17-22(28)16-27(3)21-9-5-4-6-10-21/h7-8,11-13,21-22,28H,4-6,9-10,14-17H2,1-3H3,(H,24,25)
• InChIKey: SBICQBCBQYDRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6187592
• LogD (pH = 7.4): 0.7933008
• Log P: 3.2542417
• Molar Refractivity: 118.9872 cm^3
• Polarizability: 46.052525 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.7
• LOG S: -4.27
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 10