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

• ChemBase ID: 374193
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c[nH]c3c1cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(10-14-12-22-18-5-2-1-4-17(14)18)25-8-3-9-26-16(13-25)11-19(24-26)21(28)23-15-6-7-15/h1-2,4-5,11-12,15,22H,3,6-10,13H2,(H,23,28)
• InChIKey: FONIOXZBGDLZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2366649
• LogD (pH = 7.4): 1.2366658
• Log P: 1.236666
• Molar Refractivity: 117.1719 cm^3
• Polarizability: 41.091476 Å^3
• Polar Surface Area: 83.02 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: 2.03
• LOG S: -3.69
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4