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

• ChemBase ID: 855188
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1cc3[nH]ccc3cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)[nH]cc2)N(C)C
• InChI: InChI=1S/C20H24N6O2/c1-24(2)20(28)25-8-3-9-26-17(13-25)11-16(23-26)12-22-19(27)15-5-4-14-6-7-21-18(14)10-15/h4-7,10-11,21H,3,8-9,12-13H2,1-2H3,(H,22,27)
• InChIKey: JLURHBHGKIAUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-indole-6-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-indole-6-carboxamide
• Synonyms: 2-{[(1H-indol-6-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47063437
• LogD (pH = 7.4): 0.47066247
• Log P: 0.47066286
• Molar Refractivity: 118.1713 cm^3
• Polarizability: 41.10978 Å^3
• Polar Surface Area: 86.26 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: 0.77
• LOG S: -2.63
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 3