N-methyl-2,7-dioxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-diazepane-4-carboxamide

• ChemBase ID: 574054
• Molecular Formular: C12H17N5O3
• Molecular Mass: 279.29508
• Monoisotopic Mass: 279.13313943
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C12H17N5O3/c1-16(7-8-17-6-2-5-13-17)11(19)9-3-4-10(18)15-12(20)14-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,14,15,18,20)
• InChIKey: ZUWNCRQBJAHVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,7-dioxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-methyl-2,7-dioxo-N-[2-(pyrazol-1-yl)ethyl]-1,3-diazepane-4-carboxamide
• Synonyms: N-methyl-2,7-dioxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3647496
• LogD (pH = 7.4): -1.3646545
• Log P: -1.3646165
• Molar Refractivity: 80.9384 cm^3
• Polarizability: 26.734953 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -1.45
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4