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

• ChemBase ID: 343048
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C22H37N5O2/c1-16(2)20(23-22(28)18-9-13-29-15-18)21-25-24-19-8-10-26(11-12-27(19)21)14-17-6-4-3-5-7-17/h16-18,20H,3-15H2,1-2H3,(H,23,28)
• InChIKey: IFECHVVGWVEMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.210254
• LogD (pH = 7.4): 0.43994272
• Log P: 1.91872
• Molar Refractivity: 115.2002 cm^3
• Polarizability: 44.18283 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -2.81
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5