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

• ChemBase ID: 788456
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N7O/c25-17(15-5-2-1-4-14(15)16-20-11-21-22-16)19-9-12-8-13-10-18-6-3-7-24(13)23-12/h1-2,4-5,8,11,18H,3,6-7,9-10H2,(H,19,25)(H,20,21,22)
• InChIKey: WTFJKYHRZCDCCK-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-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044403
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.432257
• LogD (pH = 7.4): -0.76781297
• Log P: -0.03364175
• Molar Refractivity: 117.3214 cm^3
• Polarizability: 35.693787 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.63
• LOG S: -2.43
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4