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

• ChemBase ID: 628303
• Molecular Formular: C19H28N8O
• Molecular Mass: 384.47862
• Monoisotopic Mass: 384.23860756
• SMILES: c12n(nc(c1)CN1CCC(c3nnn[nH]3)CC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCC(CC1)c1nnn[nH]1)C1CCC1
• InChI: InChI=1S/C19H28N8O/c28-19(15-3-1-4-15)26-7-2-8-27-17(13-26)11-16(22-27)12-25-9-5-14(6-10-25)18-20-23-24-21-18/h11,14-15H,1-10,12-13H2,(H,20,21,23,24)
• InChIKey: CIORYUPAOZHBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC Traditional name: 1-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• Synonyms: 5-(cyclobutylcarbonyl)-2-{[4-(1H-tetrazol-5-yl)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7569027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.645082
• LogD (pH = 7.4): -1.4312662
• Log P: -1.5882585
• Molar Refractivity: 119.0674 cm^3
• Polarizability: 39.922543 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.52
• LOG S: -2.87
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4