2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 615664
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2nn3c(c2)CN(C(=O)NCC=C)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: C=CCNC(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N6O/c1-3-9-20-19(26)24-10-6-11-25-14(13-24)12-16(22-25)18-21-15-7-4-5-8-17(15)23(18)2/h3-5,7-8,12H,1,6,9-11,13H2,2H3,(H,20,26)
• InChIKey: ZGLVEEAZISGFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N-allyl-2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.909611
• LogD (pH = 7.4): 1.9196386
• Log P: 1.9197681
• Molar Refractivity: 121.8221 cm^3
• Polarizability: 39.601917 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.64
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3