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

• ChemBase ID: 532366
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: n1[nH]cc(c1)CCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2c[nH]nc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H30N4O4/c1-26-20-10-16(11-21-5-4-17-12-22-23-13-17)2-3-19(20)28-15-18(25)14-24-6-8-27-9-7-24/h2-3,10,12-13,18,21,25H,4-9,11,14-15H2,1H3,(H,22,23)
• InChIKey: LGWOKEFBBWFLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063202
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5256202
• LogD (pH = 7.4): -1.4031746
• Log P: 0.7033796
• Molar Refractivity: 108.3435 cm^3
• Polarizability: 41.908207 Å^3
• Polar Surface Area: 91.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.4
• LOG S: -1.26
• Polar Surface Area: 91.87 Å^2
• Rotatable Bonds: 10