N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 842416
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-23-9-4-10-24-15(13-23)11-18(22-24)19(25)20-8-7-14-12-21-17-6-3-2-5-16(14)17/h2-3,5-6,11-12,21H,4,7-10,13H2,1H3,(H,20,25)
• InChIKey: FVRGRDNRBDJGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19314396
• LogD (pH = 7.4): 1.5712855
• Log P: 1.7230016
• Molar Refractivity: 110.3352 cm^3
• Polarizability: 38.384556 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.89
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4