3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 419225
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c12n(cnn2)cccc1NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H18N8O/c24-15(18-11-5-4-7-22-10-17-21-14(11)22)16-9-13-20-19-12-6-2-1-3-8-23(12)13/h4-5,7,10H,1-3,6,8-9H2,(H2,16,18,24)
• InChIKey: MMPVEDIQTGYQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.064739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89204395
• LogD (pH = 7.4): -0.89155895
• Log P: -0.8914624
• Molar Refractivity: 93.1343 cm^3
• Polarizability: 32.346867 Å^3
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.01
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 3