N-(1H-indazol-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 551469
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C16H21N5O3/c1-24-11-15(22)20-5-2-6-21(8-7-20)16(23)18-13-4-3-12-10-17-19-14(12)9-13/h3-4,9-10H,2,5-8,11H2,1H3,(H,17,19)(H,18,23)
• InChIKey: QLLWSLNJBWZZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1H-indazol-6-yl-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3923444
• LogD (pH = 7.4): -0.39233938
• Log P: -0.39232323
• Molar Refractivity: 91.0463 cm^3
• Polarizability: 34.732536 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.96
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3