N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase ID: 686308
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(=O)NCC2C)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-10-13(2)23(21-12)16-7-5-4-6-15(16)20-18(25)22-9-8-17(24)19-11-14(22)3/h4-7,10,14H,8-9,11H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: GUWKIHWMMHYHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1170231
• LogD (pH = 7.4): 1.1182727
• Log P: 1.1182923
• Molar Refractivity: 97.4467 cm^3
• Polarizability: 36.639942 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.9
• LOG S: -2.46
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2