methyl 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 497290
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-10-15(11(2)19-16(10)12(3)23)17(24)21-6-5-7-22-13(9-21)8-14(20-22)18(25)26-4/h8,19H,5-7,9H2,1-4H3
• InChIKey: RVFYWCXVAHAZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69184977
• LogD (pH = 7.4): 0.6918468
• Log P: 0.69185007
• Molar Refractivity: 108.103 cm^3
• Polarizability: 35.69525 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.79
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4