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

• ChemBase ID: 751148
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n1(nnnc1C)c1cc(C(=O)NCc2nn3c(c2)CNCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H20N8O/c1-12-20-22-23-25(12)15-5-2-4-13(8-15)17(26)19-10-14-9-16-11-18-6-3-7-24(16)21-14/h2,4-5,8-9,18H,3,6-7,10-11H2,1H3,(H,19,26)
• InChIKey: KIUIXOOHDZDSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0769203
• LogD (pH = 7.4): -1.4484205
• Log P: -0.19135894
• Molar Refractivity: 110.4244 cm^3
• Polarizability: 36.595654 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.39
• LOG S: -2.75
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 4