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

• ChemBase ID: 816927
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(c2n(C3CCN(Cc4cc(O)ccc4)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H28N6O/c29-20-4-1-3-17(13-20)16-26-10-5-18(6-11-26)27-12-8-24-22(27)21-14-19-15-23-7-2-9-28(19)25-21/h1,3-4,8,12-14,18,23,29H,2,5-7,9-11,15-16H2
• InChIKey: PLNYYQAJWIPFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidin-1-yl]methyl}phenol
• Synonyms: 3-({4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.574197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.191344
• LogD (pH = 7.4): -0.84449184
• Log P: 1.2421584
• Molar Refractivity: 135.609 cm^3
• Polarizability: 44.273808 Å^3
• Polar Surface Area: 71.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -1.84
• Polar Surface Area: 71.14 Å^2
• Rotatable Bonds: 4