4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 865416
• Molecular Formular: C14H20ClN5O
• Molecular Mass: 309.7945
• Monoisotopic Mass: 309.13563797
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H20ClN5O/c1-11-14(15)13(18-17-11)10-19-5-3-7-21-12(8-19)9-20-6-2-4-16-20/h2,4,6,12H,3,5,7-10H2,1H3,(H,17,18)
• InChIKey: MYYNGRABNBCPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08315847
• LogD (pH = 7.4): 0.94734055
• Log P: 1.0050498
• Molar Refractivity: 94.1644 cm^3
• Polarizability: 31.539803 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: 2.08
• LOG S: -2.23
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4