3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-indazole

• ChemBase ID: 466295
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H24N6O/c27-20(18-15-6-3-4-7-16(15)21-23-18)25-12-9-14(10-13-25)19-24-22-17-8-2-1-5-11-26(17)19/h3-4,6-7,14H,1-2,5,8-13H2,(H,21,23)
• InChIKey: FJDMRKFGRWYCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7563651
• LogD (pH = 7.4): 1.7561976
• Log P: 1.7568767
• Molar Refractivity: 105.4155 cm^3
• Polarizability: 39.81129 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: 0.76
• LOG S: -2.51
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2