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

• ChemBase ID: 840744
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1(nccc1)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCn1cccn1
• InChI: InChI=1S/C22H34N4O2/c1-25(20-9-3-2-4-10-20)17-21(27)18-28-22-11-6-5-8-19(22)16-23-13-15-26-14-7-12-24-26/h5-8,11-12,14,20-21,23,27H,2-4,9-10,13,15-18H2,1H3
• InChIKey: GGJQXMUREDHOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4300165
• LogD (pH = 7.4): -0.6523266
• Log P: 2.7910845
• Molar Refractivity: 123.7574 cm^3
• Polarizability: 44.21061 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: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -2.98
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11