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

• ChemBase ID: 327462
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)C1CC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C1CC1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-28-18-8-4-16(5-9-18)14-25-11-10-19-23-24-20(26(19)13-12-25)15(2)22-21(27)17-6-7-17/h4-5,8-9,15,17H,3,6-7,10-14H2,1-2H3,(H,22,27)
• InChIKey: IAIKVNQQBZHNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.934411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94312775
• LogD (pH = 7.4): 0.8166454
• Log P: 1.488003
• Molar Refractivity: 109.6875 cm^3
• Polarizability: 41.591694 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -3.43
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5