5-ethyl-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 648120
• Molecular Formular: C17H22N10O
• Molecular Mass: 382.42298
• Monoisotopic Mass: 382.19780537
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]nc1n1cnnn1)nc[nH]2
• InChI: InChI=1S/C17H22N10O/c1-2-26-6-3-13-14(19-10-18-13)17(26)4-7-25(8-5-17)16(28)12-9-20-22-15(12)27-11-21-23-24-27/h9-11H,2-8H2,1H3,(H,18,19)(H,20,22)
• InChIKey: XDRVUKUBWPZDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674865
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6512434
• LogD (pH = 7.4): -1.1940964
• Log P: -0.7622715
• Molar Refractivity: 106.4478 cm^3
• Polarizability: 37.711555 Å^3
• Polar Surface Area: 124.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.47
• LOG S: -2.04
• Polar Surface Area: 124.51 Å^2
• Rotatable Bonds: 3