4-[(4-fluorophenyl)methyl]-N-(1H-indazol-6-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 392677
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C20H22FN5O/c21-17-5-2-15(3-6-17)14-25-8-1-9-26(11-10-25)20(27)23-18-7-4-16-13-22-24-19(16)12-18/h2-7,12-13H,1,8-11,14H2,(H,22,24)(H,23,27)
• InChIKey: TWDZDLKPGRMISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-N-(1H-indazol-6-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-N-(1H-indazol-6-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(4-fluorobenzyl)-N-1H-indazol-6-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6105652
• LogD (pH = 7.4): 2.1621559
• Log P: 2.422079
• Molar Refractivity: 105.1507 cm^3
• Polarizability: 39.89771 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.86
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3