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

• ChemBase ID: 425748
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H36N4O2/c1-3-27-16-20(15-25-27)14-24-13-19-8-7-11-23(12-19)29-18-22(28)17-26(2)21-9-5-4-6-10-21/h7-8,11-12,15-16,21-22,24,28H,3-6,9-10,13-14,17-18H2,1-2H3
• InChIKey: YLDGXUBGDVFKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0939555
• LogD (pH = 7.4): -0.29602486
• Log P: 3.0706446
• Molar Refractivity: 129.0296 cm^3
• Polarizability: 46.049686 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: 2.54
• LOG S: -3.63
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 10