N-methyl-3-(1-methyl-1H-pyrazole-4-amido)-N-phenylazepane-1-carboxamide

• ChemBase ID: 361952
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(N1CC(NC(=O)c2cn(nc2)C)CCCC1)N(c1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NC1CCCCN(C1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-22-13-15(12-20-22)18(25)21-16-8-6-7-11-24(14-16)19(26)23(2)17-9-4-3-5-10-17/h3-5,9-10,12-13,16H,6-8,11,14H2,1-2H3,(H,21,25)
• InChIKey: GPCFWUCSOJQIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-methyl-1H-pyrazole-4-amido)-N-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-methyl-3-(1-methylpyrazole-4-amido)-N-phenylazepane-1-carboxamide
• Synonyms: N-methyl-3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}-N-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4028454
• LogD (pH = 7.4): 1.4028589
• Log P: 1.4028593
• Molar Refractivity: 111.2867 cm^3
• Polarizability: 37.680717 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.24
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3