1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 485469
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C18H20N6O2/c1-12-9-19-17(25)6-7-24(12)18(26)15-8-13(21-22-15)10-23-11-20-14-4-2-3-5-16(14)23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: OSYMIXSTAGPZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.207342
• LogD (pH = 7.4): 0.4832298
• Log P: 0.49246064
• Molar Refractivity: 96.4952 cm^3
• Polarizability: 37.185387 Å^3
• Polar Surface Area: 95.91 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: -1.91
• LOG S: -1.45
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3