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

• ChemBase ID: 684750
• Molecular Formular: C18H26N8O2
• Molecular Mass: 386.45144
• Monoisotopic Mass: 386.21787211
• SMILES: c12n(nc(c1)CNC(=O)CCn1nnnc1C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N8O2/c1-13-20-22-23-25(13)9-6-17(27)19-11-15-10-16-12-24(7-3-8-26(16)21-15)18(28)14-4-2-5-14/h10,14H,2-9,11-12H2,1H3,(H,19,27)
• InChIKey: ULBUGJBFLVQOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95762634
• LogD (pH = 7.4): -0.9575976
• Log P: -0.9575971
• Molar Refractivity: 126.06 cm^3
• Polarizability: 38.548622 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.67
• LOG S: -1.9
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6