2-{5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 486718
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(CC1CC(OCC1)(C)C)CCC2
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-22(2)13-16(8-11-28-22)14-26-9-5-10-27-17(15-26)12-20(25-27)21-23-18-6-3-4-7-19(18)24-21/h3-4,6-7,12,16H,5,8-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: KOYGXNSUGSJABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{5-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.219994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37017527
• LogD (pH = 7.4): 2.1558511
• Log P: 2.9667559
• Molar Refractivity: 132.2686 cm^3
• Polarizability: 44.538208 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.76
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3