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

• ChemBase ID: 710046
• Molecular Formular: C13H17ClN6O2
• Molecular Mass: 324.76608
• Monoisotopic Mass: 324.11015149
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C13H17ClN6O2/c14-10-11(17-18-12(10)15)13(21)19-4-2-6-22-9(7-19)8-20-5-1-3-16-20/h1,3,5,9H,2,4,6-8H2,(H3,15,17,18)
• InChIKey: YQNXMHYANSKFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.043655716
• LogD (pH = 7.4): -0.04405926
• Log P: -0.043510422
• Molar Refractivity: 93.6062 cm^3
• Polarizability: 30.594793 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.75
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 3