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

• ChemBase ID: 456741
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: O=C(C1=CCCC1)N1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c27-19(16-6-3-9-21-14-16)22-10-7-17-23-24-18-8-11-25(12-13-26(17)18)20(28)15-4-1-2-5-15/h3-4,6,9,14H,1-2,5,7-8,10-13H2,(H,22,27)
• InChIKey: FCDLAIJSWIZEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(cyclopent-1-ene-1-carbonyl)-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-(cyclopent-1-ene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}pyridine-3-carboxamide
• Synonyms: N-{2-[7-(1-cyclopenten-1-ylcarbonyl)-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: 13.841566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1696257
• LogD (pH = 7.4): -0.16450289
• Log P: -0.16443697
• Molar Refractivity: 106.9313 cm^3
• Polarizability: 39.43063 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -4.8
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5