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

• ChemBase ID: 711484
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1[nH]cc(c1)CCN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C24H38N4O3/c1-27(12-11-20-14-25-26-15-20)16-19-9-10-23(24(13-19)30-3)31-18-22(29)17-28(2)21-7-5-4-6-8-21/h9-10,13-15,21-22,29H,4-8,11-12,16-18H2,1-3H3,(H,25,26)
• InChIKey: BUCIZGPABLBYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4707315
• LogD (pH = 7.4): -0.7325808
• Log P: 3.1041985
• Molar Refractivity: 125.5779 cm^3
• Polarizability: 48.56963 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -2.64
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 11