N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 719921
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H18FN3O3/c21-15-4-1-3-14(10-15)19-16(12-23-24-19)20(25)22-11-13-5-6-17-18(9-13)27-8-2-7-26-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,25)(H,23,24)
• InChIKey: GNMHFRCHGIJDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.668247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.825037
• LogD (pH = 7.4): 2.8227708
• Log P: 2.8250892
• Molar Refractivity: 99.1365 cm^3
• Polarizability: 38.16951 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.57
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4