5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 624437
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H17ClN4O2/c16-12-13(19-20-14(12)17)15(21)18-8-9-5-6-22-11-4-2-1-3-10(11)7-9/h1-4,9H,5-8H2,(H,18,21)(H3,17,19,20)
• InChIKey: HCRULAIWSMKYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422316
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7934172
• LogD (pH = 7.4): 1.7894728
• Log P: 1.7934779
• Molar Refractivity: 85.2788 cm^3
• Polarizability: 31.833422 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.79
• LOG S: -3.07
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3