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

• ChemBase ID: 716458
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C17H21N7O/c1-23-13-5-3-2-4-12(13)16(22-23)17(25)19-9-7-15-21-20-14-6-8-18-10-11-24(14)15/h2-5,18H,6-11H2,1H3,(H,19,25)
• InChIKey: PEFIDLUYUBOHBS-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-indazole-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)indazole-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-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2775974
• LogD (pH = 7.4): -1.7997905
• Log P: -0.2434398
• Molar Refractivity: 106.9043 cm^3
• Polarizability: 36.4645 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.64
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4