N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indole-2-carboxamide

• ChemBase ID: 776171
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1[nH]c2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C17H20N6O/c1-11(16-22-21-15-6-7-18-8-9-23(15)16)19-17(24)14-10-12-4-2-3-5-13(12)20-14/h2-5,10-11,18,20H,6-9H2,1H3,(H,19,24)
• InChIKey: PFSCIAGMNUGTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indole-2-carboxamide
• Synonyms: N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7546995
• LogD (pH = 7.4): -1.2696729
• Log P: 0.27448657
• Molar Refractivity: 92.8037 cm^3
• Polarizability: 35.58303 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -2.61
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 3