4-(hydroxymethyl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-ol

• ChemBase ID: 670561
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(nccc1)Cc1cc(CN2CCC(O)(CO)CCC2)ccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H25N3O2/c22-15-18(23)6-2-9-20(11-7-18)13-16-4-1-5-17(12-16)14-21-10-3-8-19-21/h1,3-5,8,10,12,22-23H,2,6-7,9,11,13-15H2
• InChIKey: XUTMYJXRQPZTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9982646
• LogD (pH = 7.4): -0.35160437
• Log P: 1.1360648
• Molar Refractivity: 102.6675 cm^3
• Polarizability: 35.253788 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -0.63
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5