N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 776096
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H23N7O2/c1-12-7-18-21-17(8-13(2)26(18)22-12)19(28)20-10-15-9-16-11-24(14(3)27)5-4-6-25(16)23-15/h7-9H,4-6,10-11H2,1-3H3,(H,20,28)
• InChIKey: ZKPXWEXXQCMQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34561557
• LogD (pH = 7.4): -0.34539998
• Log P: -0.3453971
• Molar Refractivity: 125.6995 cm^3
• Polarizability: 38.580322 Å^3
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -3.13
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 3