N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 699604
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O3/c1-16-13-18(25(22-16)14-17-7-4-3-5-8-17)21-20(27)24-10-6-9-23(11-12-24)19(26)15-28-2/h3-5,7-8,13H,6,9-12,14-15H2,1-2H3,(H,21,27)
• InChIKey: KIUJCOFAHSSXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-benzyl-5-methylpyrazol-3-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6571223
• LogD (pH = 7.4): 0.6576024
• Log P: 0.6576092
• Molar Refractivity: 118.392 cm^3
• Polarizability: 40.36055 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.98
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5