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

• ChemBase ID: 682009
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C18H22N6O/c1-23-12-14(13-4-2-3-5-15(13)23)18(25)20-9-7-17-22-21-16-6-8-19-10-11-24(16)17/h2-5,12,19H,6-11H2,1H3,(H,20,25)
• InChIKey: JSOSVTWTJKWPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7877474
• LogD (pH = 7.4): -1.3099407
• Log P: 0.24641
• Molar Refractivity: 98.0284 cm^3
• Polarizability: 37.345177 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.02
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 4