2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 473657
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c([nH]c2c1cccc2)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: C1COC(CN(C1)Cc1nc2c([nH]1)cccc2)Cn1cccn1
• InChI: InChI=1S/C17H21N5O/c1-2-6-16-15(5-1)19-17(20-16)13-21-8-4-10-23-14(11-21)12-22-9-3-7-18-22/h1-3,5-7,9,14H,4,8,10-13H2,(H,19,20)
• InChIKey: BGEFEQIGLZENGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046798695
• LogD (pH = 7.4): 1.2746339
• Log P: 1.4048746
• Molar Refractivity: 99.4407 cm^3
• Polarizability: 35.350735 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.72
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4