methyl 5-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 320962
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H20N6O3/c1-28-19(27)14-10-13-11-24(8-5-9-25(13)23-14)18(26)16-15(17(20)22-21-16)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H3,20,21,22)
• InChIKey: ICJQEGJENODCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.235979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0189145
• LogD (pH = 7.4): 1.0189526
• Log P: 1.0189594
• Molar Refractivity: 115.2783 cm^3
• Polarizability: 39.55141 Å^3
• Polar Surface Area: 119.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 119.13 Å^2
• Rotatable Bonds: 4