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

• ChemBase ID: 751032
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H20N6O/c25-18(14-4-1-3-13(9-14)17-20-6-7-21-17)22-11-15-10-16-12-19-5-2-8-24(16)23-15/h1,3-4,6-7,9-10,19H,2,5,8,11-12H2,(H,20,21)(H,22,25)
• InChIKey: OFSMZLAOMUWCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9954932
• LogD (pH = 7.4): -0.73112154
• Log P: 0.55445224
• Molar Refractivity: 117.1052 cm^3
• Polarizability: 36.55921 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.36
• LOG S: -1.96
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4