1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 458811
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2[nH]c3c(c2)scc3)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1)scc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N5OS/c25-19(15-12-16-14(20-15)7-11-26-16)23-9-5-13(6-10-23)18-22-21-17-4-2-1-3-8-24(17)18/h7,11-13,20H,1-6,8-10H2
• InChIKey: UKKQHEZWOSFEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.813549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9527541
• LogD (pH = 7.4): 1.951802
• Log P: 1.9532757
• Molar Refractivity: 103.6263 cm^3
• Polarizability: 39.349537 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.45
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2