1-methyl-4-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-6-ol

• ChemBase ID: 627565
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H20N4O2/c1-19-5-6-20(11-15(21)10-19)16(22)13-4-2-3-12(7-13)14-8-17-18-9-14/h2-4,7-9,15,21H,5-6,10-11H2,1H3,(H,17,18)
• InChIKey: LJSHKAGAFDHIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-methyl-4-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-6-ol
• Synonyms: 1-methyl-4-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.477328
• LogD (pH = 7.4): 0.12697712
• Log P: 0.43943223
• Molar Refractivity: 85.766 cm^3
• Polarizability: 33.38085 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.54
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2