4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 364295
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-7-22-13-16(14(2)19-22)17(23)20-8-5-10-24-15(11-20)12-21-9-4-6-18-21/h4,6,9,13,15H,3,5,7-8,10-12H2,1-2H3
• InChIKey: MITAWCYETPYASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazole-4-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84034324
• LogD (pH = 7.4): 0.8406028
• Log P: 0.8406061
• Molar Refractivity: 114.2998 cm^3
• Polarizability: 34.626625 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -3.2
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5