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

• ChemBase ID: 750182
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n1(c(nnn1)CNC(=O)CCc1nn2c(c1)CNCCC2)c1ccccc1
• Canonical SMILES: O=C(NCc1nnnn1c1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N8O/c27-18(8-7-14-11-16-12-19-9-4-10-25(16)22-14)20-13-17-21-23-24-26(17)15-5-2-1-3-6-15/h1-3,5-6,11,19H,4,7-10,12-13H2,(H,20,27)
• InChIKey: RRZKLKZXAGPFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18968
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9199142
• LogD (pH = 7.4): -1.2984885
• Log P: -0.024079101
• Molar Refractivity: 114.0615 cm^3
• Polarizability: 38.723736 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.12
• LOG S: -3.08
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6