5-acetyl-N-[1-(1H-indol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 788502
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H23N5O2/c1-13(15-4-5-18-16(10-15)6-7-21-18)22-20(27)19-11-17-12-24(14(2)26)8-3-9-25(17)23-19/h4-7,10-11,13,21H,3,8-9,12H2,1-2H3,(H,22,27)
• InChIKey: MPEROUMEGUBKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(1H-indol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(1H-indol-5-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-[1-(1H-indol-5-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0778087
• LogD (pH = 7.4): 1.0778097
• Log P: 1.0778097
• Molar Refractivity: 114.2702 cm^3
• Polarizability: 39.975986 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.22
• LOG S: -3.36
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 3