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

• ChemBase ID: 350632
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nn3c(c2)CNCCC3)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H28N6O/c1-22-10-6-20-18(22)17(25)14-3-8-23(9-4-14)13-15-11-16-12-19-5-2-7-24(16)21-15/h6,10-11,14,17,19,25H,2-5,7-9,12-13H2,1H3
• InChIKey: VOQQLBSLDXLREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.932255
• LogD (pH = 7.4): -1.714677
• Log P: -0.3157785
• Molar Refractivity: 109.0825 cm^3
• Polarizability: 37.69114 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: -0.99
• LOG S: -1.17
• Polar Surface Area: 71.14 Å^2
• Rotatable Bonds: 4