2-[5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 475828
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2nn3c(c2)CN(C(=O)C2NCC=C2)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C1C=CCN1
• InChI: InChI=1S/C20H22N6O/c1-24-18-8-3-2-6-15(18)22-19(24)17-12-14-13-25(10-5-11-26(14)23-17)20(27)16-7-4-9-21-16/h2-4,6-8,12,16,21H,5,9-11,13H2,1H3
• InChIKey: LFPYHDMXWBRZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-methyl-1,3-benzodiazole
• Synonyms: 5-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-2-(1-methyl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7281145
• LogD (pH = 7.4): -0.34826314
• Log P: 1.3744853
• Molar Refractivity: 125.3152 cm^3
• Polarizability: 41.10993 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.77
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 2