2-({[(3-cyanophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 655845
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(C#N)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-24(2)19(28)25-7-4-8-26-17(13-25)10-16(23-26)12-21-18(27)22-15-6-3-5-14(9-15)11-20/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3,(H2,21,22,27)
• InChIKey: ZJDGCSRGJCRORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-cyanophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({[(3-cyanophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-[({[(3-cyanophenyl)amino]carbonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.117416 Å^3
• Polar Surface Area: 106.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.171737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28149325
• LogD (pH = 7.4): 0.28152055
• Log P: 0.2815216
• Molar Refractivity: 117.2677 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 106.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -3.01