N-(6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 573215
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1C
• Canonical SMILES: O=C(Nc1cc2[nH]c(=O)[nH]c2cc1C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N6O2/c1-11-7-15-16(22-18(26)21-15)9-14(11)20-17(25)4-3-12-8-13-10-19-5-2-6-24(13)23-12/h7-9,19H,2-6,10H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: GNMOQVAOJSZAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(6-methyl-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760713
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.051825
• LogD (pH = 7.4): -0.4304001
• Log P: 0.84401035
• Molar Refractivity: 113.7234 cm^3
• Polarizability: 36.754063 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.51
• LOG S: -2.22
• Polar Surface Area: 107.6 Å^2
• Rotatable Bonds: 4