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

• ChemBase ID: 759751
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-16(27)25-9-5-10-26-18(15-25)14-19(22-26)21(28)23(2)12-13-24-11-8-17-6-3-4-7-20(17)24/h3-4,6-8,11,14H,5,9-10,12-13,15H2,1-2H3
• InChIKey: UASUNQFKRXDENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1858336
• LogD (pH = 7.4): 1.1858345
• Log P: 1.1858345
• Molar Refractivity: 119.1212 cm^3
• Polarizability: 41.821465 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.45
• LOG S: -2.35
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 4