N-cyclopropyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 429101
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: c12C(C(=O)N3Cc4n(nc(c4)C(=O)NC4CC4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N8O2/c26-16(18-11-4-5-11)14-9-12-10-23(7-8-24(12)20-14)17(27)13-3-1-2-6-25-15(13)19-21-22-25/h9,11,13H,1-8,10H2,(H,18,26)
• InChIKey: AEYJEURIRSWJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-cyclopropyl-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20645528
• LogD (pH = 7.4): -0.20645438
• Log P: -0.20645429
• Molar Refractivity: 120.2187 cm^3
• Polarizability: 35.81613 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -2.44
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 3