N-(1H-indazol-4-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 829289
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(Nc1c2c([nH]nc2)ccc1)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C20H23N5O/c1-15-6-2-3-9-19(15)24-10-5-11-25(13-12-24)20(26)22-17-7-4-8-18-16(17)14-21-23-18/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,23)(H,22,26)
• InChIKey: MSMCAVNFYJLXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-4-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-4-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1H-indazol-4-yl-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8334718
• LogD (pH = 7.4): 2.957594
• Log P: 2.9594455
• Molar Refractivity: 105.8614 cm^3
• Polarizability: 39.801983 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.62
• LOG S: -3.98
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2