1-benzyl-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-6-ol

• ChemBase ID: 598752
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(sc(cc1)CN1CC(CN(Cc2ccccc2)CC1)O)c1n[nH]cc1
• Canonical SMILES: OC1CN(CCN(C1)Cc1ccccc1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4OS/c25-17-13-23(12-16-4-2-1-3-5-16)10-11-24(14-17)15-18-6-7-20(26-18)19-8-9-21-22-19/h1-9,17,25H,10-15H2,(H,21,22)
• InChIKey: LUAKRNONSBUVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.034744043
• LogD (pH = 7.4): 1.7822886
• Log P: 3.1027474
• Molar Refractivity: 106.3515 cm^3
• Polarizability: 42.194088 Å^3
• Polar Surface Area: 55.39 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: 2.24
• LOG S: -2.79
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5