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

• ChemBase ID: 385903
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C21H28N6O/c28-21(18-7-4-10-22-15-18)23-11-8-19-24-25-20-9-12-26(13-14-27(19)20)16-17-5-2-1-3-6-17/h1-2,4,7,10,15,17H,3,5-6,8-9,11-14,16H2,(H,23,28)
• InChIKey: ZFUUDGJNJDCJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3725026
• LogD (pH = 7.4): -0.7815766
• Log P: 0.8417091
• Molar Refractivity: 112.0446 cm^3
• Polarizability: 41.403446 Å^3
• Polar Surface Area: 75.94 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: 0.54
• LOG S: -4.14
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6