N-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 603018
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1cnc2n(c1C)ncc2)NC1CC1
• InChI: InChI=1S/C19H21N7O2/c1-12-15(10-20-17-5-6-21-26(12)17)19(28)24-7-2-8-25-14(11-24)9-16(23-25)18(27)22-13-3-4-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,22,27)
• InChIKey: OXXPGOKWQCPAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.036987398
• LogD (pH = 7.4): 0.037026126
• Log P: 0.037026685
• Molar Refractivity: 124.8993 cm^3
• Polarizability: 37.741875 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: 0.26
• LOG S: -3.5
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 3