1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 454273
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N6O/c26-19(17-14-5-4-6-15(14)20-22-17)24-11-8-13(9-12-24)18-23-21-16-7-2-1-3-10-25(16)18/h13H,1-12H2,(H,20,22)
• InChIKey: TVNHTMHJIYYQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5092711
• LogD (pH = 7.4): 1.5097716
• Log P: 1.509778
• Molar Refractivity: 102.0005 cm^3
• Polarizability: 36.9784 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.11
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2