N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide

• ChemBase ID: 410451
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: n1(nnnc1)c1cc(OCC(=O)NCc2nn3c(c2)CNCCC3)ccc1
• Canonical SMILES: O=C(NCc1cc2n(n1)CCCNC2)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H20N8O2/c26-17(19-9-13-7-15-10-18-5-2-6-24(15)21-13)11-27-16-4-1-3-14(8-16)25-12-20-22-23-25/h1,3-4,7-8,12,18H,2,5-6,9-11H2,(H,19,26)
• InChIKey: CGXGDDSXFUVVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80231
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.5372603
• LogD (pH = 7.4): -1.9087665
• Log P: -0.65169454
• Molar Refractivity: 111.2753 cm^3
• Polarizability: 37.5878 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.78
• LOG S: -2.53
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 6