5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-indole-3-carboxamide

• ChemBase ID: 717022
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c2c([nH]c1)ccc(c2)NC(=O)CCc1nn2c(c1)CNCCC2)C(=O)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(c[nH]2)C(=O)N)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O2/c20-19(27)16-11-22-17-4-2-12(9-15(16)17)23-18(26)5-3-13-8-14-10-21-6-1-7-25(14)24-13/h2,4,8-9,11,21-22H,1,3,5-7,10H2,(H2,20,27)(H,23,26)
• InChIKey: GORXBKODFNEDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-indole-3-carboxamide
• Synonyms: 5-{[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]amino}-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453454
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7880082
• LogD (pH = 7.4): -1.1665821
• Log P: 0.10782772
• Molar Refractivity: 114.9103 cm^3
• Polarizability: 39.571877 Å^3
• Polar Surface Area: 117.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.06
• LOG S: -2.28
• Polar Surface Area: 117.83 Å^2
• Rotatable Bonds: 5