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

• ChemBase ID: 369231
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1occc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C20H29N5O2/c26-20(16-5-2-1-3-6-16)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)15-17-7-4-14-27-17/h4,7,14,16H,1-3,5-6,8-13,15H2,(H,21,26)
• InChIKey: MGGLNBUNFQNQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8640702
• LogD (pH = 7.4): 0.8510177
• Log P: 1.3510674
• Molar Refractivity: 104.8751 cm^3
• Polarizability: 39.635002 Å^3
• Polar Surface Area: 76.19 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: 0.3
• LOG S: -3.4
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6