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

• ChemBase ID: 738209
• Molecular Formular: C18H21ClN6O
• Molecular Mass: 372.85194
• Monoisotopic Mass: 372.146537
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H21ClN6O/c1-23-6-3-7-25-13(10-23)9-16(22-25)18(26)24(2)11-17-20-14-5-4-12(19)8-15(14)21-17/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: ADMMZEPTGDRSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08610095
• LogD (pH = 7.4): 1.3701472
• Log P: 1.5227238
• Molar Refractivity: 112.4327 cm^3
• Polarizability: 39.365005 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.15
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3