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

• ChemBase ID: 725599
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: n1c(ccn1C(F)F)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H17F2N3O2/c17-16(18)21-7-5-13(20-21)15(22)19-10-11-6-8-23-14-4-2-1-3-12(14)9-11/h1-5,7,11,16H,6,8-10H2,(H,19,22)
• InChIKey: WFZSHHHMFVSFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9795022
• LogD (pH = 7.4): 2.9795024
• Log P: 2.9795024
• Molar Refractivity: 91.7452 cm^3
• Polarizability: 30.096367 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.15
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4